3-amino-4-methylpentan-1-ol

• ChemBase ID: 279226
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: C(N)(C(C)C)CCO
• Canonical SMILES: OCCC(C(C)C)N
• InChI: InChI=1S/C6H15NO/c1-5(2)6(7)3-4-8/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: ZAQOIAYHBXCGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylpentan-1-ol
• IUPAC Traditional name: 3-amino-4-methylpentan-1-ol
• Synonyms: 3-amino-4-methylpentan-1-ol; 3-AMINO-4-METHYL-PENTAN-1-OL

Database IDs

• CAS Number: 4379-15-1
• MDL Number: MFCD07366611
• PubChem SID: 164335136
• PubChem CID: 17039429

CALCULATED PROPERTIES

• Acid pKa: 15.924453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9740877
• LogD (pH = 7.4): -2.5145774
• Log P: 0.048469108
• Molar Refractivity: 34.4909 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%; 98%