2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile

C16H16ClN3 — CID 63083830

IUPAC2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile
SMILESCCN(Cc1cccc(N)c1)c1cc(Cl)ccc1C#N
InChIInChI=1S/C16H16ClN3/c1-2-20(11-12-4-3-5-15(19)8-12)16-9-14(17)7-6-13(16)10-18/h3-9H,2,11,19H2,1H3
InChIKeyOLTXKAJQPOOITE-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.82
Rot. Bonds4

About 2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile

2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile (PubChem CID 63083830) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile
PubChem CID63083830
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile
SMILESCCN(Cc1cccc(N)c1)c1cc(Cl)ccc1C#N
InChIInChI=1S/C16H16ClN3/c1-2-20(11-12-4-3-5-15(19)8-12)16-9-14(17)7-6-13(16)10-18/h3-9H,2,11,19H2,1H3
InChIKeyOLTXKAJQPOOITE-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile
CID 81300526
4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile
CID 81278698
3-[(4-chloro-N-ethylanilino)methyl]aniline
CID 143248612
4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
CID 107281139
3-[[(3-chlorophenyl)methyl-ethylamino]methyl]aniline
CID 43459137
2-[benzyl(methyl)amino]-4-chlorobenzonitrile
CID 55180617
3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 103038313
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140
2-[(3-aminophenyl)methyl-ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 107552824
4-chloro-2-(dibutylamino)benzonitrile
CID 63510927
2-(5-chloro-2-cyano-N-ethylanilino)-N,N-dimethylacetamide
CID 55181966
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile?
The IUPAC name of 2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile (CID 63083830) is 2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile is CCN(Cc1cccc(N)c1)c1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile?
The InChIKey is OLTXKAJQPOOITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-2-20(11-12-4-3-5-15(19)8-12)16-9-14(17)7-6-13(16)10-18/h3-9H,2,11,19H2,1H3.
What are the key properties of 2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile?
2-[(3-aminophenyl)methyl-ethylamino]-4-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-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile is sourced from PubChem (CID 63083830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).