2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile

C14H18N2 — CID 107937113

IUPAC2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile
SMILESCC(C)CNC/C=C/c1ccccc1C#N
InChIInChI=1S/C14H18N2/c1-12(2)11-16-9-5-8-13-6-3-4-7-14(13)10-15/h3-8,12,16H,9,11H2,1-2H3/b8-5+
InChIKeyCKIJBCQASDPRTE-VMPITWQZSA-N
MW214.31 g/mol
LogP2.82
Rot. Bonds5

About 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile

2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile (PubChem CID 107937113) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile
PubChem CID107937113
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile
SMILESCC(C)CNC/C=C/c1ccccc1C#N
InChIInChI=1S/C14H18N2/c1-12(2)11-16-9-5-8-13-6-3-4-7-14(13)10-15/h3-8,12,16H,9,11H2,1-2H3/b8-5+
InChIKeyCKIJBCQASDPRTE-VMPITWQZSA-N
XLogP2.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]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

2-(4-methylpent-1-enyl)benzonitrile
CID 174854494
N-[3-[2-(methoxymethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 79347420
2-methyl-3-[3-(methylamino)prop-1-enyl]benzonitrile
CID 169473633
N-[3-(2,5-dimethylphenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347970
N-[3-(2,6-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347868
2-[(E)-3-oxoprop-1-enyl]benzonitrile
CID 19823346
2-methylpropyl (E)-3-(2-cyanophenyl)prop-2-enoate
CID 175176691
2-[(E)-2-cyanoethenyl]benzonitrile
CID 12698510
2-[2-(dimethylamino)ethenyl]benzonitrile
CID 54125819
N-[3-(4-bromophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347756
2-methyl-N-[3-(2-phenyltriazol-4-yl)prop-2-enyl]propan-1-amine
CID 79347097
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile?
The IUPAC name of 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile (CID 107937113) is 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile is CC(C)CNC/C=C/c1ccccc1C#N.
What is the InChIKey of 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile?
The InChIKey is CKIJBCQASDPRTE-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18N2/c1-12(2)11-16-9-5-8-13-6-3-4-7-14(13)10-15/h3-8,12,16H,9,11H2,1-2H3/b8-5+.
What are the key properties of 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile?
2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile has a molecular weight of 214.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2-methylpropylamino)prop-1-enyl]benzonitrile is sourced from PubChem (CID 107937113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).