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

• ChemBase ID: 121400
• Molecular Formular: C10H21NO
• Molecular Mass: 171.27984
• Monoisotopic Mass: 171.1623143
• SMILES: N(C(C(C)C)CC=C)CC(O)C
• Canonical SMILES: C=CCC(C(C)C)NCC(O)C
• InChI: InChI=1S/C10H21NO/c1-5-6-10(8(2)3)11-7-9(4)12/h5,8-12H,1,6-7H2,2-4H3
• InChIKey: AMIFYBJJDWGDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215753
• PubChem CID: 2772037

CALCULATED PROPERTIES

• Acid pKa: 15.296259
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.376071
• LogD (pH = 7.4): -0.9787152
• Log P: 1.8575758
• Molar Refractivity: 52.7366 cm^3
• Polarizability: 21.069382 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true