N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one

C163H227F4N13O8S3 — CID 159055312

About N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one

N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one (PubChem CID 159055312) has the molecular formula C163H227F4N13O8S3 and a molecular weight of 2668.88 g/mol. Its IUPAC name is N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one.

Molecular Properties

• Compound Name: N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
• PubChem CID: 159055312
• Molecular Formula: C163H227F4N13O8S3
• Molecular Weight: 2668.88 g/mol
• Exact Mass: 2666.69
• IUPAC Name: N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
• SMILES: CC(C)(C)C1CCCN(C(=O)c2cccs2)C1.CC(C)(C)CCC1=CCc2ccccc21.CC(C)(C)CCCc1nc2ccccc2s1.CC(C)(C)CN1C(=O)Cc2ccccc21.CC(C)(C)COc1ccc(C(N)=O)cc1.CC(C)(C)c1ccn(-c2cccc(F)c2)n1.CC(C)CC(=O)Cc1cccc(C(C)(C)C)c1.CN(Cc1ccccc1)CC(C)(C)C.COc1cccc(COCC(C)(C)C)c1.COc1ccccc1C1CC1C(C)(C)C.Cc1nc(-c2ccccn2)sc1C(C)(C)C.Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(C)(C)C
• InChI: InChI=1S/C16H24O.C15H20.C14H21NOS.C14H19NS.C14H20O.C13H17F3N4.C13H15FN2.C13H16N2S.C13H17NO.C13H21N.C13H20O2.C12H17NO2/c1-12(2)9-15(17)11-13-7-6-8-14(10-13)16(3,4)5;1-15(2,3)11-10-13-9-8-12-6-4-5-7-14(12)13;1-14(2,3)11-6-4-8-15(10-11)13(16)12-7-5-9-17-12;1-14(2,3)10-6-9-13-15-11-7-4-5-8-12(11)16-13;1-14(2,3)12-9-11(12)10-7-5-6-8-13(10)15-4;1-7-9(6-12(3,4)5)8(2)20-11(17-7)18-10(19-20)13(14,15)16;1-13(2,3)12-7-8-16(15-12)11-6-4-5-10(14)9-11;1-9-11(13(2,3)4)16-12(15-9)10-7-5-6-8-14-10;1-13(2,3)9-14-11-7-5-4-6-10(11)8-12(14)15;1-13(2,3)11-14(4)10-12-8-6-5-7-9-12;1-13(2,3)10-15-9-11-6-5-7-12(8-11)14-4;1-12(2,3)8-15-10-6-4-9(5-7-10)11(13)14/h6-8,10,12H,9,11H2,1-5H3;4-7,9H,8,10-11H2,1-3H3;5,7,9,11H,4,6,8,10H2,1-3H3;4-5,7-8H,6,9-10H2,1-3H3;5-8,11-12H,9H2,1-4H3;6H2,1-5H3;4-9H,1-3H3;5-8H,1-4H3;4-7H,8-9H2,1-3H3;5-9H,10-11H2,1-4H3;5-8H,9-10H2,1-4H3;4-7H,8H2,1-3H3,(H2,13,14)
• InChIKey: JXTXQPIBMJFZSR-UHFFFAOYSA-N
• XLogP: 42.47
• TPSA: 240.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2668.88
LogP ≤ 5	42.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one?

The IUPAC name of N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one (CID 159055312) is N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one.

What is the SMILES notation for N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one?

The canonical SMILES for N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one is CC(C)(C)C1CCCN(C(=O)c2cccs2)C1.CC(C)(C)CCC1=CCc2ccccc21.CC(C)(C)CCCc1nc2ccccc2s1.CC(C)(C)CN1C(=O)Cc2ccccc21.CC(C)(C)COc1ccc(C(N)=O)cc1.CC(C)(C)c1ccn(-c2cccc(F)c2)n1.CC(C)CC(=O)Cc1cccc(C(C)(C)C)c1.CN(Cc1ccccc1)CC(C)(C)C.COc1cccc(COCC(C)(C)C)c1.COc1ccccc1C1CC1C(C)(C)C.Cc1nc(-c2ccccn2)sc1C(C)(C)C.Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(C)(C)C.

What is the InChIKey of N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one?

The InChIKey is JXTXQPIBMJFZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O.C15H20.C14H21NOS.C14H19NS.C14H20O.C13H17F3N4.C13H15FN2.C13H16N2S.C13H17NO.C13H21N.C13H20O2.C12H17NO2/c1-12(2)9-15(17)11-13-7-6-8-14(10-13)16(3,4)5;1-15(2,3)11-10-13-9-8-12-6-4-5-7-14(12)13;1-14(2,3)11-6-4-8-15(10-11)13(16)12-7-5-9-17-12;1-14(2,3)10-6-9-13-15-11-7-4-5-8-12(11)16-13;1-14(2,3)12-9-11(12)10-7-5-6-8-13(10)15-4;1-7-9(6-12(3,4)5)8(2)20-11(17-7)18-10(19-20)13(14,15)16;1-13(2,3)12-7-8-16(15-12)11-6-4-5-10(14)9-11;1-9-11(13(2,3)4)16-12(15-9)10-7-5-6-8-14-10;1-13(2,3)9-14-11-7-5-4-6-10(11)8-12(14)15;1-13(2,3)11-14(4)10-12-8-6-5-7-9-12;1-13(2,3)10-15-9-11-6-5-7-12(8-11)14-4;1-12(2,3)8-15-10-6-4-9(5-7-10)11(13)14/h6-8,10,12H,9,11H2,1-5H3;4-7,9H,8,10-11H2,1-3H3;5,7,9,11H,4,6,8,10H2,1-3H3;4-5,7-8H,6,9-10H2,1-3H3;5-8,11-12H,9H2,1-4H3;6H2,1-5H3;4-9H,1-3H3;5-8H,1-4H3;4-7H,8-9H2,1-3H3;5-9H,10-11H2,1-4H3;5-8H,9-10H2,1-4H3;4-7H,8H2,1-3H3,(H2,13,14).

What are the key properties of N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one?

N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one has a molecular weight of 2668.88 g/mol, XLogP of 42.47, 26 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one is sourced from PubChem (CID 159055312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).