2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile

C16H16ClN3 — CID 62496514

IUPAC2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile
SMILESCCN(Cc1ccc(N)cc1)c1cccc(Cl)c1C#N
InChIInChI=1S/C16H16ClN3/c1-2-20(11-12-6-8-13(19)9-7-12)16-5-3-4-15(17)14(16)10-18/h3-9H,2,11,19H2,1H3
InChIKeyKOVMAOZTWPLXQH-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.82
Rot. Bonds4

About 2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile

2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile (PubChem CID 62496514) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile
PubChem CID62496514
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile
SMILESCCN(Cc1ccc(N)cc1)c1cccc(Cl)c1C#N
InChIInChI=1S/C16H16ClN3/c1-2-20(11-12-6-8-13(19)9-7-12)16-5-3-4-15(17)14(16)10-18/h3-9H,2,11,19H2,1H3
InChIKeyKOVMAOZTWPLXQH-UHFFFAOYSA-N
XLogP3.82
TPSA53.05 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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile?
The IUPAC name of 2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile (CID 62496514) is 2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile?
The canonical SMILES for 2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile is CCN(Cc1ccc(N)cc1)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile?
The InChIKey is KOVMAOZTWPLXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-2-20(11-12-6-8-13(19)9-7-12)16-5-3-4-15(17)14(16)10-18/h3-9H,2,11,19H2,1H3.
What are the key properties of 2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile?
2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile has a molecular weight of 285.78 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-ethylamino]-6-chlorobenzonitrile is sourced from PubChem (CID 62496514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).