3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile

C13H15ClN2 — CID 70608973

IUPAC3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile
SMILESN#CCCNCC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2/c14-13-7-5-12(6-8-13)4-1-2-10-16-11-3-9-15/h1,4-8,16H,2-3,10-11H2/b4-1+
InChIKeyJYHLVSHYCBBQBI-DAFODLJHSA-N
MW234.73 g/mol
LogP3.25
Rot. Bonds6

About 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile

3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile (PubChem CID 70608973) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile
PubChem CID70608973
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile
SMILESN#CCCNCC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2/c14-13-7-5-12(6-8-13)4-1-2-10-16-11-3-9-15/h1,4-8,16H,2-3,10-11H2/b4-1+
InChIKeyJYHLVSHYCBBQBI-DAFODLJHSA-N
XLogP3.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile 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

1-chloro-4-[6-(4-chlorophenyl)hexa-1,5-dienyl]benzene
CID 141391243
(Z)-4-(4-chlorophenyl)but-3-en-1-ol
CID 117268088
3-(2-cyanoethylamino)propanenitrile
CID 160846337
5-(4-methylphenyl)pent-4-enenitrile
CID 174636399
(E)-5-(4-hydroxyphenyl)pent-4-enenitrile
CID 131246029
(Z)-3-(4-chlorophenyl)prop-2-en-1-amine
CID 58952108
(E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine
CID 107561083
N-ethyl-4-(4-propan-2-ylphenyl)but-3-en-1-amine
CID 79592046
4-[(E)-5-cyanopent-1-enyl]benzonitrile
CID 162402483
(E)-4-(4-chlorophenyl)but-3-ene-1-sulfonyl chloride
CID 82486545
2-[[(Z)-4-phenylbut-3-enyl]amino]ethanol
CID 82040501
6-(4-chlorophenyl)hex-5-enyl formate
CID 91353825

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile?
The IUPAC name of 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile (CID 70608973) is 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile?
The canonical SMILES for 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile is N#CCCNCC/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile?
The InChIKey is JYHLVSHYCBBQBI-DAFODLJHSA-N. The full InChI is InChI=1S/C13H15ClN2/c14-13-7-5-12(6-8-13)4-1-2-10-16-11-3-9-15/h1,4-8,16H,2-3,10-11H2/b4-1+.
What are the key properties of 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile?
3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile has a molecular weight of 234.73 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-(4-chlorophenyl)but-3-enyl]amino]propanenitrile is sourced from PubChem (CID 70608973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).