benzyl(but-3-en-1-yl)amine

• ChemBase ID: 44577
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: C(=C)CCNCc1ccccc1
• Canonical SMILES: C=CCCNCc1ccccc1
• InChI: InChI=1S/C11H15N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2
• InChIKey: DGTNEDHBSGFIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(but-3-en-1-yl)amine
• IUPAC Traditional name: benzyl(but-3-en-1-yl)amine
• Synonyms: N-Benzyl-N-(3-butenyl)amine; N-(But-3-en-1-yl)benzylamine; 1-(Benzylamino)but-3-ene; N-Benzylbut-3-en-1-amine

Database IDs

• CAS Number: 17150-62-8
• MDL Number: MFCD01249643
• PubChem SID: 162049340
• PubChem CID: 4366091

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.65725833
• LogD (pH = 7.4): 0.17276275
• Log P: 2.5515056
• Molar Refractivity: 53.2237 cm^3
• Polarizability: 20.910448 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C @ 1mBar; 65°C/1mmHg

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%