N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine

C17H16ClN3 — CID 7342826

IUPACN-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine
SMILESC=CCn1c(NCc2ccccc2Cl)nc2ccccc21
InChIInChI=1S/C17H16ClN3/c1-2-11-21-16-10-6-5-9-15(16)20-17(21)19-12-13-7-3-4-8-14(13)18/h2-10H,1,11-12H2,(H,19,20)
InChIKeyPKRDBPNZAPMMPW-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.49
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine

N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine (PubChem CID 7342826) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine
PubChem CID7342826
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC NameN-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine
SMILESC=CCn1c(NCc2ccccc2Cl)nc2ccccc21
InChIInChI=1S/C17H16ClN3/c1-2-11-21-16-10-6-5-9-15(16)20-17(21)19-12-13-7-3-4-8-14(13)18/h2-10H,1,11-12H2,(H,19,20)
InChIKeyPKRDBPNZAPMMPW-UHFFFAOYSA-N
XLogP4.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine (CID 7342826) is N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine is C=CCn1c(NCc2ccccc2Cl)nc2ccccc21.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine?
The InChIKey is PKRDBPNZAPMMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-2-11-21-16-10-6-5-9-15(16)20-17(21)19-12-13-7-3-4-8-14(13)18/h2-10H,1,11-12H2,(H,19,20).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine?
N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine has a molecular weight of 297.79 g/mol, XLogP of 4.49, 5 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-prop-2-enylbenzimidazol-2-amine is sourced from PubChem (CID 7342826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).