(3-methylbutan-2-yl)(prop-2-en-1-yl)amine

• ChemBase ID: 256745
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: C(=C)CNC(C(C)C)C
• Canonical SMILES: C=CCNC(C(C)C)C
• InChI: InChI=1S/C8H17N/c1-5-6-9-8(4)7(2)3/h5,7-9H,1,6H2,2-4H3
• InChIKey: INTSRAIZKCVXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylbutan-2-yl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: (3-methylbutan-2-yl)(prop-2-en-1-yl)amine
• Synonyms: N-(1,2-dimethylpropyl)prop-2-en-1-amine

Database IDs

• MDL Number: MFCD11099463
• PubChem SID: 164312655
• PubChem CID: 43177068

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0265962
• LogD (pH = 7.4): -0.43971297
• Log P: 2.1992495
• Molar Refractivity: 42.0191 cm^3
• Polarizability: 16.806469 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%