(prop-2-en-1-yl)(propan-2-yl)amine

• ChemBase ID: 255695
• Molecular Formular: C6H13N
• Molecular Mass: 99.17412
• Monoisotopic Mass: 99.10479942
• SMILES: C(=C)CNC(C)C
• Canonical SMILES: C=CCNC(C)C
• InChI: InChI=1S/C6H13N/c1-4-5-7-6(2)3/h4,6-7H,1,5H2,2-3H3
• InChIKey: OWUBKHTYXCOYMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-en-1-yl)(propan-2-yl)amine
• IUPAC Traditional name: isopropyl(prop-2-en-1-yl)amine
• Synonyms: N-allyl-N-isopropylamine; N-isopropyl-2-propen-1-amine

Database IDs

• CAS Number: 35000-22-7
• MDL Number: MFCD09971236
• PubChem SID: 164311605
• PubChem CID: 520711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9033456
• LogD (pH = 7.4): -1.1474196
• Log P: 1.3117543
• Molar Refractivity: 33.0235 cm^3
• Polarizability: 13.112529 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%