3-[(4-phenylbutan-2-yl)amino]propanenitrile

• ChemBase ID: 297574
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: CC(CCc1ccccc1)NCCC#N
• Canonical SMILES: CC(NCCC#N)CCc1ccccc1
• InChI: InChI=1S/C13H18N2/c1-12(15-11-5-10-14)8-9-13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-9,11H2,1H3
• InChIKey: ZQXYBODARBOTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-phenylbutan-2-yl)amino]propanenitrile
• IUPAC Traditional name: 3-[(4-phenylbutan-2-yl)amino]propanenitrile
• Synonyms: 3-[(1-Methyl-3-phenylpropyl)amino]propionitrile; 3-[(1-甲基-3-苯基丙基)氨基]丙腈

Database IDs

• CAS Number: 302785-50-8
• MDL Number: MFCD01211797
• PubChem SID: 180683105
• PubChem CID: 3414216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.020189727
• LogD (pH = 7.4): 1.7532
• Log P: 2.4543445
• Molar Refractivity: 62.8441 cm^3
• Polarizability: 24.543655 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A