4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile

C15H14ClN3 — CID 63092617

IUPAC4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1cccc(N)c1
InChIInChI=1S/C15H14ClN3/c1-10(12-3-2-4-13(18)8-12)19-15-6-5-11(9-17)7-14(15)16/h2-8,10,19H,18H2,1H3
InChIKeyGXYRPQRXTFTOFU-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.97
Rot. Bonds3

About 4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile

4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile (PubChem CID 63092617) has the molecular formula C15H14ClN3 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
PubChem CID63092617
Molecular FormulaC15H14ClN3
Molecular Weight271.75 g/mol
Exact Mass271.09
IUPAC Name4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1Cl)c1cccc(N)c1
InChIInChI=1S/C15H14ClN3/c1-10(12-3-2-4-13(18)8-12)19-15-6-5-11(9-17)7-14(15)16/h2-8,10,19H,18H2,1H3
InChIKeyGXYRPQRXTFTOFU-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

3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile
CID 62494887
2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
CID 114895108
3-chloro-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 107807208
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
CID 107807600
3-chloro-4-(1-thieno[3,2-b]pyridin-6-ylethylamino)benzonitrile
CID 107807233
4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
CID 107807286
2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
CID 106345598
2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzamide
CID 62495061

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile?
The IUPAC name of 4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile (CID 63092617) is 4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile is CC(Nc1ccc(C#N)cc1Cl)c1cccc(N)c1.
What is the InChIKey of 4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile?
The InChIKey is GXYRPQRXTFTOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3/c1-10(12-3-2-4-13(18)8-12)19-15-6-5-11(9-17)7-14(15)16/h2-8,10,19H,18H2,1H3.
What are the key properties of 4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile?
4-[1-(3-aminophenyl)ethylamino]-3-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 4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile is sourced from PubChem (CID 63092617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).