[4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine

C21H27N3 — CID 94756838

IUPAC[4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine
SMILESCc1cc2nc(CC(C)C)n(Cc3ccc(CN)cc3)c2cc1C
InChIInChI=1S/C21H27N3/c1-14(2)9-21-23-19-10-15(3)16(4)11-20(19)24(21)13-18-7-5-17(12-22)6-8-18/h5-8,10-11,14H,9,12-13,22H2,1-4H3
InChIKeyQTGQPHGGWFBNLP-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.36
Rot. Bonds5

About [4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine

[4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine (PubChem CID 94756838) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is [4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine
PubChem CID94756838
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name[4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine
SMILESCc1cc2nc(CC(C)C)n(Cc3ccc(CN)cc3)c2cc1C
InChIInChI=1S/C21H27N3/c1-14(2)9-21-23-19-10-15(3)16(4)11-20(19)24(21)13-18-7-5-17(12-22)6-8-18/h5-8,10-11,14H,9,12-13,22H2,1-4H3
InChIKeyQTGQPHGGWFBNLP-UHFFFAOYSA-N
XLogP4.36
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine?
The IUPAC name of [4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine (CID 94756838) is [4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine.
What is the SMILES notation for [4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine?
The canonical SMILES for [4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine is Cc1cc2nc(CC(C)C)n(Cc3ccc(CN)cc3)c2cc1C.
What is the InChIKey of [4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine?
The InChIKey is QTGQPHGGWFBNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-14(2)9-21-23-19-10-15(3)16(4)11-20(19)24(21)13-18-7-5-17(12-22)6-8-18/h5-8,10-11,14H,9,12-13,22H2,1-4H3.
What are the key properties of [4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine?
[4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine has a molecular weight of 321.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5,6-dimethyl-2-(2-methylpropyl)benzimidazol-1-yl]methyl]phenyl]methanamine is sourced from PubChem (CID 94756838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).