2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine

C16H24N4 — CID 78973840

IUPAC2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine
SMILESCC(C)CCN(Cc1nc2ccc(N)cc2[nH]1)C1CC1
InChIInChI=1S/C16H24N4/c1-11(2)7-8-20(13-4-5-13)10-16-18-14-6-3-12(17)9-15(14)19-16/h3,6,9,11,13H,4-5,7-8,10,17H2,1-2H3,(H,18,19)
InChIKeyFCNOMUKQVCTVHS-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.16
Rot. Bonds6

About 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine

2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine (PubChem CID 78973840) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine
PubChem CID78973840
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine
SMILESCC(C)CCN(Cc1nc2ccc(N)cc2[nH]1)C1CC1
InChIInChI=1S/C16H24N4/c1-11(2)7-8-20(13-4-5-13)10-16-18-14-6-3-12(17)9-15(14)19-16/h3,6,9,11,13H,4-5,7-8,10,17H2,1-2H3,(H,18,19)
InChIKeyFCNOMUKQVCTVHS-UHFFFAOYSA-N
XLogP3.16
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine (CID 78973840) is 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine is CC(C)CCN(Cc1nc2ccc(N)cc2[nH]1)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine?
The InChIKey is FCNOMUKQVCTVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-11(2)7-8-20(13-4-5-13)10-16-18-14-6-3-12(17)9-15(14)19-16/h3,6,9,11,13H,4-5,7-8,10,17H2,1-2H3,(H,18,19).
What are the key properties of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine?
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine has a molecular weight of 272.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 78973840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).