N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine

C17H18ClN3 — CID 22427236

IUPACN-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine
SMILESCC(C)n1cnc2cc(NCc3ccccc3Cl)ccc21
InChIInChI=1S/C17H18ClN3/c1-12(2)21-11-20-16-9-14(7-8-17(16)21)19-10-13-5-3-4-6-15(13)18/h3-9,11-12,19H,10H2,1-2H3
InChIKeyMRPDYVOCGMGBQK-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.88
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine

N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine (PubChem CID 22427236) has the molecular formula C17H18ClN3 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine
PubChem CID22427236
Molecular FormulaC17H18ClN3
Molecular Weight299.80 g/mol
Exact Mass299.12
IUPAC NameN-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine
SMILESCC(C)n1cnc2cc(NCc3ccccc3Cl)ccc21
InChIInChI=1S/C17H18ClN3/c1-12(2)21-11-20-16-9-14(7-8-17(16)21)19-10-13-5-3-4-6-15(13)18/h3-9,11-12,19H,10H2,1-2H3
InChIKeyMRPDYVOCGMGBQK-UHFFFAOYSA-N
XLogP4.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine (CID 22427236) is N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine is CC(C)n1cnc2cc(NCc3ccccc3Cl)ccc21.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine?
The InChIKey is MRPDYVOCGMGBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-12(2)21-11-20-16-9-14(7-8-17(16)21)19-10-13-5-3-4-6-15(13)18/h3-9,11-12,19H,10H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine?
N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine has a molecular weight of 299.80 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-propan-2-ylbenzimidazol-5-amine is sourced from PubChem (CID 22427236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).