2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile

C15H14ClN3 — CID 62494887

IUPAC2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile
SMILESCC(Nc1ccc(Cl)cc1C#N)c1cccc(N)c1
InChIInChI=1S/C15H14ClN3/c1-10(11-3-2-4-14(18)8-11)19-15-6-5-13(16)7-12(15)9-17/h2-8,10,19H,18H2,1H3
InChIKeyJJJXITWPGMGAHU-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.97
Rot. Bonds3

About 2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile

2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile (PubChem CID 62494887) has the molecular formula C15H14ClN3 and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile
PubChem CID62494887
Molecular FormulaC15H14ClN3
Molecular Weight271.75 g/mol
Exact Mass271.09
IUPAC Name2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile
SMILESCC(Nc1ccc(Cl)cc1C#N)c1cccc(N)c1
InChIInChI=1S/C15H14ClN3/c1-10(11-3-2-4-14(18)8-11)19-15-6-5-13(16)7-12(15)9-17/h2-8,10,19H,18H2,1H3
InChIKeyJJJXITWPGMGAHU-UHFFFAOYSA-N
XLogP3.97
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
CID 114895108
4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
CID 63092617
5-chloro-2-[1-(4-methylphenyl)ethylamino]benzonitrile
CID 55209456
2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzamide
CID 62495061
2-[1-(4-aminophenyl)ethylamino]-4-chlorobenzonitrile
CID 63081768
5-chloro-2-[1-(furan-2-yl)ethylamino]benzonitrile
CID 62494326
5-amino-2-(1-pyridin-4-ylethylamino)benzonitrile
CID 61297293
2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile
CID 114417378
3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide
CID 133407160
2,4-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758710
5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 133320611
4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43681452

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile?
The IUPAC name of 2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile (CID 62494887) is 2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile?
The canonical SMILES for 2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile is CC(Nc1ccc(Cl)cc1C#N)c1cccc(N)c1.
What is the InChIKey of 2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile?
The InChIKey is JJJXITWPGMGAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3/c1-10(11-3-2-4-14(18)8-11)19-15-6-5-13(16)7-12(15)9-17/h2-8,10,19H,18H2,1H3.
What are the key properties of 2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile?
2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile has a molecular weight of 271.75 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile is sourced from PubChem (CID 62494887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).