1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene

C154H221N21O — CID 157272822

IUPAC1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene
SMILESC/C(N)=N\Cc1ccc(C(C)C)cc1.C/C(N)=N\Cc1ncc(-c2cccc(C(C)C)c2)o1.C=C(C)NCc1ccc(C(C)C)cc1.CC(C)c1cccc(C(C)C)c1C(C)C.CC(C)c1cccc2nccnc12.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1ncccn1.CCc1cccc(C)c1C(C)C.CCc1cccc(CC)c1C(C)C
InChIInChI=1S/C15H19N3O.C15H24.C13H19N.2C13H20.C12H18N2.C12H18.C11H12N2.C8H11N.6C7H10N2/c1-10(2)12-5-4-6-13(7-12)14-8-18-15(19-14)9-17-11(3)16;1-10(2)13-8-7-9-14(11(3)4)15(13)12(5)6;1-10(2)13-7-5-12(6-8-13)9-14-11(3)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-5-11-8-7-9-12(6-2)13(11)10(3)4;1-9(2)12-6-4-11(5-7-12)8-14-10(3)13;1-5-11-8-6-7-10(4)12(11)9(2)3;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;1-7(2)8-4-3-5-9-6-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7/h4-8,10H,9H2,1-3H3,(H2,16,17);7-12H,1-6H3;5-8,10,14H,3,9H2,1-2,4H3;6-10H,1-5H3;7-10H,5-6H2,1-4H3;4-7,9H,8H2,1-3H3,(H2,13,14);6-9H,5H2,1-4H3;3-8H,1-2H3;3-7H,1-2H3;6*3-6H,1-2H3
InChIKeyAYSWGXGVFVWYBF-UHFFFAOYSA-N
MW2382.61 g/mol
LogP40.80
Rot. Bonds28

About 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene

1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene (PubChem CID 157272822) has the molecular formula C154H221N21O and a molecular weight of 2382.61 g/mol. Its IUPAC name is 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene
PubChem CID157272822
Molecular FormulaC154H221N21O
Molecular Weight2382.61 g/mol
Exact Mass2380.79
IUPAC Name1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene
SMILESC/C(N)=N\Cc1ccc(C(C)C)cc1.C/C(N)=N\Cc1ncc(-c2cccc(C(C)C)c2)o1.C=C(C)NCc1ccc(C(C)C)cc1.CC(C)c1cccc(C(C)C)c1C(C)C.CC(C)c1cccc2nccnc12.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1ncccn1.CCc1cccc(C)c1C(C)C.CCc1cccc(CC)c1C(C)C
InChIInChI=1S/C15H19N3O.C15H24.C13H19N.2C13H20.C12H18N2.C12H18.C11H12N2.C8H11N.6C7H10N2/c1-10(2)12-5-4-6-13(7-12)14-8-18-15(19-14)9-17-11(3)16;1-10(2)13-8-7-9-14(11(3)4)15(13)12(5)6;1-10(2)13-7-5-12(6-8-13)9-14-11(3)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-5-11-8-7-9-12(6-2)13(11)10(3)4;1-9(2)12-6-4-11(5-7-12)8-14-10(3)13;1-5-11-8-6-7-10(4)12(11)9(2)3;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;1-7(2)8-4-3-5-9-6-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7/h4-8,10H,9H2,1-3H3,(H2,16,17);7-12H,1-6H3;5-8,10,14H,3,9H2,1-2,4H3;6-10H,1-5H3;7-10H,5-6H2,1-4H3;4-7,9H,8H2,1-3H3,(H2,13,14);6-9H,5H2,1-4H3;3-8H,1-2H3;3-7H,1-2H3;6*3-6H,1-2H3
InChIKeyAYSWGXGVFVWYBF-UHFFFAOYSA-N
XLogP40.80
TPSA308.17 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms176
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002382.61
LogP ≤ 540.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene?
The IUPAC name of 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene (CID 157272822) is 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene is C/C(N)=N\Cc1ccc(C(C)C)cc1.C/C(N)=N\Cc1ncc(-c2cccc(C(C)C)c2)o1.C=C(C)NCc1ccc(C(C)C)cc1.CC(C)c1cccc(C(C)C)c1C(C)C.CC(C)c1cccc2nccnc12.CC(C)c1ccccc1C(C)(C)C.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1ncccn1.CCc1cccc(C)c1C(C)C.CCc1cccc(CC)c1C(C)C.
What is the InChIKey of 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene?
The InChIKey is AYSWGXGVFVWYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.C15H24.C13H19N.2C13H20.C12H18N2.C12H18.C11H12N2.C8H11N.6C7H10N2/c1-10(2)12-5-4-6-13(7-12)14-8-18-15(19-14)9-17-11(3)16;1-10(2)13-8-7-9-14(11(3)4)15(13)12(5)6;1-10(2)13-7-5-12(6-8-13)9-14-11(3)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-5-11-8-7-9-12(6-2)13(11)10(3)4;1-9(2)12-6-4-11(5-7-12)8-14-10(3)13;1-5-11-8-6-7-10(4)12(11)9(2)3;1-8(2)9-4-3-5-10-11(9)13-7-6-12-10;1-7(2)8-4-3-5-9-6-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7/h4-8,10H,9H2,1-3H3,(H2,16,17);7-12H,1-6H3;5-8,10,14H,3,9H2,1-2,4H3;6-10H,1-5H3;7-10H,5-6H2,1-4H3;4-7,9H,8H2,1-3H3,(H2,13,14);6-9H,5H2,1-4H3;3-8H,1-2H3;3-7H,1-2H3;6*3-6H,1-2H3.
What are the key properties of 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene?
1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene has a molecular weight of 2382.61 g/mol, XLogP of 40.80, 28 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-propan-2-ylbenzene;1,3-diethyl-2-propan-2-ylbenzene;1-ethyl-3-methyl-2-propan-2-ylbenzene;N'-[(4-propan-2-ylphenyl)methyl]ethanimidamide;N-[(4-propan-2-ylphenyl)methyl]prop-1-en-2-amine;N'-[[5-(3-propan-2-ylphenyl)-1,3-oxazol-2-yl]methyl]ethanimidamide;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;5-propan-2-ylquinoxaline;1,2,3-tri(propan-2-yl)benzene is sourced from PubChem (CID 157272822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).