1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine

C16H16ClN3 — CID 62533807

IUPAC1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine
SMILESCCc1nc2cc(N)ccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3/c1-2-16-19-14-9-13(18)6-7-15(14)20(16)10-11-4-3-5-12(17)8-11/h3-9H,2,10,18H2,1H3
InChIKeyOMPQXGNKFXYEOP-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.88
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine

1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine (PubChem CID 62533807) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine
PubChem CID62533807
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine
SMILESCCc1nc2cc(N)ccc2n1Cc1cccc(Cl)c1
InChIInChI=1S/C16H16ClN3/c1-2-16-19-14-9-13(18)6-7-15(14)20(16)10-11-4-3-5-12(17)8-11/h3-9H,2,10,18H2,1H3
InChIKeyOMPQXGNKFXYEOP-UHFFFAOYSA-N
XLogP3.88
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
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 1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine (CID 62533807) is 1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine is CCc1nc2cc(N)ccc2n1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine?
The InChIKey is OMPQXGNKFXYEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-2-16-19-14-9-13(18)6-7-15(14)20(16)10-11-4-3-5-12(17)8-11/h3-9H,2,10,18H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine?
1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine has a molecular weight of 285.78 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-ethylbenzimidazol-5-amine is sourced from PubChem (CID 62533807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).