1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine

C18H21N3 — CID 4072045

IUPAC1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
SMILESCC(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIInChI=1S/C18H21N3/c1-13(2)15-6-4-14(5-7-15)11-19-16-8-9-18-17(10-16)20-12-21(18)3/h4-10,12-13,19H,11H2,1-3H3
InChIKeyJXYSKVHDCDWOKI-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.31
Rot. Bonds4

About 1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine

1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine (PubChem CID 4072045) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine.

Molecular Properties

Compound Name1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
PubChem CID4072045
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
SMILESCC(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIInChI=1S/C18H21N3/c1-13(2)15-6-4-14(5-7-15)11-19-16-8-9-18-17(10-16)20-12-21(18)3/h4-10,12-13,19H,11H2,1-3H3
InChIKeyJXYSKVHDCDWOKI-UHFFFAOYSA-N
XLogP4.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_bim(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine?
The IUPAC name of 1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine (CID 4072045) is 1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine.
What is the SMILES notation for 1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine?
The canonical SMILES for 1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine is CC(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1.
What is the InChIKey of 1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine?
The InChIKey is JXYSKVHDCDWOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-13(2)15-6-4-14(5-7-15)11-19-16-8-9-18-17(10-16)20-12-21(18)3/h4-10,12-13,19H,11H2,1-3H3.
What are the key properties of 1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine?
1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine has a molecular weight of 279.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine is sourced from PubChem (CID 4072045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).