3-[(2-methylhex-5-en-3-yl)amino]propan-1-ol

• ChemBase ID: 121419
• Molecular Formular: C10H21NO
• Molecular Mass: 171.27984
• Monoisotopic Mass: 171.1623143
• SMILES: C(=C)CC(NCCCO)C(C)C
• Canonical SMILES: OCCCNC(C(C)C)CC=C
• InChI: InChI=1S/C10H21NO/c1-4-6-10(9(2)3)11-7-5-8-12/h4,9-12H,1,5-8H2,2-3H3
• InChIKey: LIYVIZSRTSCAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylhex-5-en-3-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(2-methylhex-5-en-3-yl)amino]propan-1-ol
• Synonyms: 3-((2-methylhex-5-en-3-yl)amino)propan-1-ol

Database IDs

• PubChem SID: 162215772
• PubChem CID: 2772048

CALCULATED PROPERTIES

• Acid pKa: 15.933826
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7342042
• LogD (pH = 7.4): -1.3863449
• Log P: 1.5009606
• Molar Refractivity: 53.1832 cm^3
• Polarizability: 21.069382 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true