5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline

C24H31N3 — CID 134528518

IUPAC5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline
SMILESCc1cc2nc(-c3c(N)cc(C(C)(C)C)cc3C3(C)CC3C)[nH]c2cc1C
InChIInChI=1S/C24H31N3/c1-13-8-19-20(9-14(13)2)27-22(26-19)21-17(24(7)12-15(24)3)10-16(11-18(21)25)23(4,5)6/h8-11,15H,12,25H2,1-7H3,(H,26,27)
InChIKeyPVOYDWBPUWASNQ-UHFFFAOYSA-N
MW361.53 g/mol
LogP6.02
Rot. Bonds2

About 5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline

5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline (PubChem CID 134528518) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline.

Molecular Properties

Compound Name5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline
PubChem CID134528518
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline
SMILESCc1cc2nc(-c3c(N)cc(C(C)(C)C)cc3C3(C)CC3C)[nH]c2cc1C
InChIInChI=1S/C24H31N3/c1-13-8-19-20(9-14(13)2)27-22(26-19)21-17(24(7)12-15(24)3)10-16(11-18(21)25)23(4,5)6/h8-11,15H,12,25H2,1-7H3,(H,26,27)
InChIKeyPVOYDWBPUWASNQ-UHFFFAOYSA-N
XLogP6.02
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 146379449
5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylbenzene-1,3-diamine
CID 56736956
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-4,5-dimethylthiophen-2-amine
CID 62336559
3-(5,6-dimethyl-1H-benzimidazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 62336006
2,3-dichloro-5-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 56736961
4-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 14641349
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
CID 79798998
2-(5,6-dimethyl-1H-benzimidazol-2-yl)butan-2-amine
CID 79798999
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline
CID 115411342
5,6-dimethyl-2-(2-methylbutan-2-yl)-1H-benzimidazole
CID 62677101
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylthiophen-3-amine
CID 114915474
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline
CID 107793624

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline?
The IUPAC name of 5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline (CID 134528518) is 5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline.
What is the SMILES notation for 5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline?
The canonical SMILES for 5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline is Cc1cc2nc(-c3c(N)cc(C(C)(C)C)cc3C3(C)CC3C)[nH]c2cc1C.
What is the InChIKey of 5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline?
The InChIKey is PVOYDWBPUWASNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3/c1-13-8-19-20(9-14(13)2)27-22(26-19)21-17(24(7)12-15(24)3)10-16(11-18(21)25)23(4,5)6/h8-11,15H,12,25H2,1-7H3,(H,26,27).
What are the key properties of 5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline?
5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline has a molecular weight of 361.53 g/mol, XLogP of 6.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(1,2-dimethylcyclopropyl)aniline is sourced from PubChem (CID 134528518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).