N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine

C16H16ClN3 — CID 866271

IUPACN-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine
SMILESCCn1cnc2cc(NCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C16H16ClN3/c1-2-20-11-19-15-9-14(7-8-16(15)20)18-10-12-3-5-13(17)6-4-12/h3-9,11,18H,2,10H2,1H3
InChIKeyZFCQFFAVOFMVLT-UHFFFAOYSA-N
MW285.78 g/mol
LogP4.32
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine

N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine (PubChem CID 866271) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine
PubChem CID866271
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC NameN-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine
SMILESCCn1cnc2cc(NCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C16H16ClN3/c1-2-20-11-19-15-9-14(7-8-16(15)20)18-10-12-3-5-13(17)6-4-12/h3-9,11,18H,2,10H2,1H3
InChIKeyZFCQFFAVOFMVLT-UHFFFAOYSA-N
XLogP4.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 54.32
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 N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine (CID 866271) is N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine is CCn1cnc2cc(NCc3ccc(Cl)cc3)ccc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine?
The InChIKey is ZFCQFFAVOFMVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-2-20-11-19-15-9-14(7-8-16(15)20)18-10-12-3-5-13(17)6-4-12/h3-9,11,18H,2,10H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine?
N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine has a molecular weight of 285.78 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-5-amine is sourced from PubChem (CID 866271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).