3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine

C158H271N33O9 — CID 159589893

IUPAC3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine
SMILESCC(C)(C)C(O)c1ccn[nH]1.CC(C)(C)CCC1=NCCC1.CC(C)(C)CCC1=NCCN1.CC(C)(C)CCc1nc2ccccc2[nH]1.CC(C)(C)CCc1ncccn1.CC(C)(C)CN1CCOC1=O.CC(C)(C)Cn1ccoc1=O.CC(C)(C)NCC1=CC(=O)CC=C1.CC(C)(C)NCC1=CCN=C1.CC(C)(C)NCC1=CCN=N1.CC(C)(C)NCc1cccnn1.CC(C)(C)NCc1ncc[nH]1.CC(C)(C)c1cnc(N)o1.CC(C)C/N=C(\N)c1ccccn1.Cc1cc[nH]c1CNC(C)(C)C.Cc1cn(CC(C)(C)C)c(=O)o1.Cc1nc(CCC(C)(C)C)[nH]c1C
InChIInChI=1S/C13H18N2.C11H20N2.C11H17NO.C10H15N3.C10H18N2.C10H16N2.C10H19N.C9H15N3.C9H16N2.C9H18N2.C9H15NO2.2C8H15N3.C8H14N2O.C8H15NO2.C8H13NO2.C7H12N2O/c1-13(2,3)9-8-12-14-10-6-4-5-7-11(10)15-12;1-8-9(2)13-10(12-8)6-7-11(3,4)5;1-11(2,3)12-8-9-5-4-6-10(13)7-9;1-8(2)7-13-10(11)9-5-3-4-6-12-9;1-8-5-6-11-9(8)7-12-10(2,3)4;1-10(2,3)6-5-9-11-7-4-8-12-9;1-10(2,3)7-6-9-5-4-8-11-9;1-9(2,3)10-7-8-5-4-6-11-12-8;1-9(2,3)11-7-8-4-5-10-6-8;1-9(2,3)5-4-8-10-6-7-11-8;1-7-5-10(8(11)12-7)6-9(2,3)4;1-8(2,3)11-6-7-9-4-5-10-7;1-8(2,3)9-6-7-4-5-10-11-7;1-8(2,3)7(11)6-4-5-9-10-6;2*1-8(2,3)6-9-4-5-11-7(9)10;1-7(2,3)5-4-9-6(8)10-5/h4-7H,8-9H2,1-3H3,(H,14,15);6-7H2,1-5H3,(H,12,13);4-5,7,12H,6,8H2,1-3H3;3-6,8H,7H2,1-2H3,(H2,11,13);5-6,11-12H,7H2,1-4H3;4,7-8H,5-6H2,1-3H3;4-8H2,1-3H3;4-6,10H,7H2,1-3H3;4,6,11H,5,7H2,1-3H3;4-7H2,1-3H3,(H,10,11);5H,6H2,1-4H3;4-5,11H,6H2,1-3H3,(H,9,10);4,9H,5-6H2,1-3H3;4-5,7,11H,1-3H3,(H,9,10);4-6H2,1-3H3;4-5H,6H2,1-3H3;4H,1-3H3,(H2,8,9)
InChIKeyMKCJHYWLUVCDFZ-UHFFFAOYSA-N
MW2777.13 g/mol
LogP32.93
Rot. Bonds29

About 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine

3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine (PubChem CID 159589893) has the molecular formula C158H271N33O9 and a molecular weight of 2777.13 g/mol. Its IUPAC name is 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine
PubChem CID159589893
Molecular FormulaC158H271N33O9
Molecular Weight2777.13 g/mol
Exact Mass2775.18
IUPAC Name3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine
SMILESCC(C)(C)C(O)c1ccn[nH]1.CC(C)(C)CCC1=NCCC1.CC(C)(C)CCC1=NCCN1.CC(C)(C)CCc1nc2ccccc2[nH]1.CC(C)(C)CCc1ncccn1.CC(C)(C)CN1CCOC1=O.CC(C)(C)Cn1ccoc1=O.CC(C)(C)NCC1=CC(=O)CC=C1.CC(C)(C)NCC1=CCN=C1.CC(C)(C)NCC1=CCN=N1.CC(C)(C)NCc1cccnn1.CC(C)(C)NCc1ncc[nH]1.CC(C)(C)c1cnc(N)o1.CC(C)C/N=C(\N)c1ccccn1.Cc1cc[nH]c1CNC(C)(C)C.Cc1cn(CC(C)(C)C)c(=O)o1.Cc1nc(CCC(C)(C)C)[nH]c1C
InChIInChI=1S/C13H18N2.C11H20N2.C11H17NO.C10H15N3.C10H18N2.C10H16N2.C10H19N.C9H15N3.C9H16N2.C9H18N2.C9H15NO2.2C8H15N3.C8H14N2O.C8H15NO2.C8H13NO2.C7H12N2O/c1-13(2,3)9-8-12-14-10-6-4-5-7-11(10)15-12;1-8-9(2)13-10(12-8)6-7-11(3,4)5;1-11(2,3)12-8-9-5-4-6-10(13)7-9;1-8(2)7-13-10(11)9-5-3-4-6-12-9;1-8-5-6-11-9(8)7-12-10(2,3)4;1-10(2,3)6-5-9-11-7-4-8-12-9;1-10(2,3)7-6-9-5-4-8-11-9;1-9(2,3)10-7-8-5-4-6-11-12-8;1-9(2,3)11-7-8-4-5-10-6-8;1-9(2,3)5-4-8-10-6-7-11-8;1-7-5-10(8(11)12-7)6-9(2,3)4;1-8(2,3)11-6-7-9-4-5-10-7;1-8(2,3)9-6-7-4-5-10-11-7;1-8(2,3)7(11)6-4-5-9-10-6;2*1-8(2,3)6-9-4-5-11-7(9)10;1-7(2,3)5-4-9-6(8)10-5/h4-7H,8-9H2,1-3H3,(H,14,15);6-7H2,1-5H3,(H,12,13);4-5,7,12H,6,8H2,1-3H3;3-6,8H,7H2,1-2H3,(H2,11,13);5-6,11-12H,7H2,1-4H3;4,7-8H,5-6H2,1-3H3;4-8H2,1-3H3;4-6,10H,7H2,1-3H3;4,6,11H,5,7H2,1-3H3;4-7H2,1-3H3,(H,10,11);5H,6H2,1-4H3;4-5,11H,6H2,1-3H3,(H,9,10);4,9H,5-6H2,1-3H3;4-5,7,11H,1-3H3,(H,9,10);4-6H2,1-3H3;4-5H,6H2,1-3H3;4H,1-3H3,(H2,8,9)
InChIKeyMKCJHYWLUVCDFZ-UHFFFAOYSA-N
XLogP32.93
TPSA568.52 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds29
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002777.13
LogP ≤ 532.93
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine
CID 158168572
3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine
CID 158546153
3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-2-methyl-1,3-oxazole;2-(3,3-dimethylbutyl)-1H-benzimidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;methane;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridin-2-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine
CID 159169193
3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine
CID 160393382

Frequently Asked Questions

What is the IUPAC name of 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine?
The IUPAC name of 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine (CID 159589893) is 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine.
What is the SMILES notation for 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine?
The canonical SMILES for 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine is CC(C)(C)C(O)c1ccn[nH]1.CC(C)(C)CCC1=NCCC1.CC(C)(C)CCC1=NCCN1.CC(C)(C)CCc1nc2ccccc2[nH]1.CC(C)(C)CCc1ncccn1.CC(C)(C)CN1CCOC1=O.CC(C)(C)Cn1ccoc1=O.CC(C)(C)NCC1=CC(=O)CC=C1.CC(C)(C)NCC1=CCN=C1.CC(C)(C)NCC1=CCN=N1.CC(C)(C)NCc1cccnn1.CC(C)(C)NCc1ncc[nH]1.CC(C)(C)c1cnc(N)o1.CC(C)C/N=C(\N)c1ccccn1.Cc1cc[nH]c1CNC(C)(C)C.Cc1cn(CC(C)(C)C)c(=O)o1.Cc1nc(CCC(C)(C)C)[nH]c1C.
What is the InChIKey of 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine?
The InChIKey is MKCJHYWLUVCDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.C11H20N2.C11H17NO.C10H15N3.C10H18N2.C10H16N2.C10H19N.C9H15N3.C9H16N2.C9H18N2.C9H15NO2.2C8H15N3.C8H14N2O.C8H15NO2.C8H13NO2.C7H12N2O/c1-13(2,3)9-8-12-14-10-6-4-5-7-11(10)15-12;1-8-9(2)13-10(12-8)6-7-11(3,4)5;1-11(2,3)12-8-9-5-4-6-10(13)7-9;1-8(2)7-13-10(11)9-5-3-4-6-12-9;1-8-5-6-11-9(8)7-12-10(2,3)4;1-10(2,3)6-5-9-11-7-4-8-12-9;1-10(2,3)7-6-9-5-4-8-11-9;1-9(2,3)10-7-8-5-4-6-11-12-8;1-9(2,3)11-7-8-4-5-10-6-8;1-9(2,3)5-4-8-10-6-7-11-8;1-7-5-10(8(11)12-7)6-9(2,3)4;1-8(2,3)11-6-7-9-4-5-10-7;1-8(2,3)9-6-7-4-5-10-11-7;1-8(2,3)7(11)6-4-5-9-10-6;2*1-8(2,3)6-9-4-5-11-7(9)10;1-7(2,3)5-4-9-6(8)10-5/h4-7H,8-9H2,1-3H3,(H,14,15);6-7H2,1-5H3,(H,12,13);4-5,7,12H,6,8H2,1-3H3;3-6,8H,7H2,1-2H3,(H2,11,13);5-6,11-12H,7H2,1-4H3;4,7-8H,5-6H2,1-3H3;4-8H2,1-3H3;4-6,10H,7H2,1-3H3;4,6,11H,5,7H2,1-3H3;4-7H2,1-3H3,(H,10,11);5H,6H2,1-4H3;4-5,11H,6H2,1-3H3,(H,9,10);4,9H,5-6H2,1-3H3;4-5,7,11H,1-3H3,(H,9,10);4-6H2,1-3H3;4-5H,6H2,1-3H3;4H,1-3H3,(H2,8,9).
What are the key properties of 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine?
3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine has a molecular weight of 2777.13 g/mol, XLogP of 32.93, 29 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;2,2-dimethyl-1-(1H-pyrazol-5-yl)propan-1-ol;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;N'-(2-methylpropyl)pyridine-2-carboximidamide;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine is sourced from PubChem (CID 159589893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).