4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile

C16H14Cl2N2 — CID 43763746

IUPAC4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile
SMILESCCC(Nc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2/c1-2-16(12-5-8-14(17)15(18)9-12)20-13-6-3-11(10-19)4-7-13/h3-9,16,20H,2H2,1H3
InChIKeyPWKUDMOMQTTZHZ-UHFFFAOYSA-N
MW305.21 g/mol
LogP5.43
Rot. Bonds4

About 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile

4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile (PubChem CID 43763746) has the molecular formula C16H14Cl2N2 and a molecular weight of 305.21 g/mol. Its IUPAC name is 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile.

Molecular Properties

Compound Name4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile
PubChem CID43763746
Molecular FormulaC16H14Cl2N2
Molecular Weight305.21 g/mol
Exact Mass304.05
IUPAC Name4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile
SMILESCCC(Nc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2/c1-2-16(12-5-8-14(17)15(18)9-12)20-13-6-3-11(10-19)4-7-13/h3-9,16,20H,2H2,1H3
InChIKeyPWKUDMOMQTTZHZ-UHFFFAOYSA-N
XLogP5.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.21
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,4-dichlorophenyl)propyl]-4-methylaniline
CID 43765753
3-chloro-N-[1-(3,4-dichlorophenyl)propyl]-4-methoxyaniline
CID 43758094
1-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 43486460
1-(3,4-dichlorophenyl)-N-propan-2-ylpropan-1-amine
CID 43756202
3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile
CID 62647103
N-[1-(3,4-dichlorophenyl)propyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648399
N-[1-(3,4-dichlorophenyl)propyl]-1,3-thiazol-2-amine
CID 79046612
4-(1-methylsulfanylbutan-2-ylamino)benzonitrile
CID 115899436
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
CID 107807286
1-N-[1-(3,4-dichlorophenyl)propyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913520

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile?
The IUPAC name of 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile (CID 43763746) is 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile.
What is the SMILES notation for 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile?
The canonical SMILES for 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile is CCC(Nc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile?
The InChIKey is PWKUDMOMQTTZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2/c1-2-16(12-5-8-14(17)15(18)9-12)20-13-6-3-11(10-19)4-7-13/h3-9,16,20H,2H2,1H3.
What are the key properties of 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile?
4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile has a molecular weight of 305.21 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile is sourced from PubChem (CID 43763746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).