5-amino-4-methylpentane-1,4-diol

• ChemBase ID: 309108
• Molecular Formular: C6H15NO2
• Molecular Mass: 133.1888
• Monoisotopic Mass: 133.11027873
• SMILES: C(O)(CN)(CCCO)C
• Canonical SMILES: OCCCC(CN)(O)C
• InChI: InChI=1S/C6H15NO2/c1-6(9,5-7)3-2-4-8/h8-9H,2-5,7H2,1H3
• InChIKey: MXEMWVYXAQVAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-methylpentane-1,4-diol
• IUPAC Traditional name: 5-amino-4-methylpentane-1,4-diol
• Synonyms: 5-amino-4-methyl-1,4-pentanediol

Database IDs

• CAS Number: 1214097-96-7
• MDL Number: MFCD12827528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.0891013
• LogD (pH = 7.4): -3.2733736
• Log P: -1.0879967
• Molar Refractivity: 36.3218 cm^3
• Polarizability: 14.554339 Å^3
• Polar Surface Area: 66.48 Å^2