3-anilinopropanenitrile

C9H10N2 — CID 14100

IUPAC3-anilinopropanenitrile
SMILESN#CCCNc1ccccc1
InChIInChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2
InChIKeyFENJKTQEFUPECW-UHFFFAOYSA-N
MW146.19 g/mol
LogP2.01
Rot. Bonds3

About 3-anilinopropanenitrile

3-anilinopropanenitrile (PubChem CID 14100) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-anilinopropanenitrile.

Molecular Properties

Compound Name3-anilinopropanenitrile
PubChem CID14100
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name3-anilinopropanenitrile
SMILESN#CCCNc1ccccc1
InChIInChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2
InChIKeyFENJKTQEFUPECW-UHFFFAOYSA-N
XLogP2.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diphenylamine
CID 11487
N-Phenyl-p-phenylenediamine
CID 7564
N-isopropyl-N'-phenyl-p-phenylenediamine
CID 7573
N-Methylaniline
CID 7515
N-Ethylaniline
CID 7670
N,N-dimethyl-p-phenylenediamine
CID 7472
1-Phenylpiperazine
CID 7096
N,N-Diethyl-p-phenylenediamine
CID 7120
N,N-Diethylaniline
CID 7061
N-Isopropylaniline
CID 13032
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
N1-Cyclohexyl-N4-phenyl-1,4-benzenediamine
CID 92093

Frequently Asked Questions

What is the IUPAC name of 3-anilinopropanenitrile?
The IUPAC name of 3-anilinopropanenitrile (CID 14100) is 3-anilinopropanenitrile.
What is the SMILES notation for 3-anilinopropanenitrile?
The canonical SMILES for 3-anilinopropanenitrile is N#CCCNc1ccccc1.
What is the InChIKey of 3-anilinopropanenitrile?
The InChIKey is FENJKTQEFUPECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2.
What are the key properties of 3-anilinopropanenitrile?
3-anilinopropanenitrile has a molecular weight of 146.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinopropanenitrile is sourced from PubChem (CID 14100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).