3-cyclohexyl-3-[(propan-2-yl)amino]propan-1-ol

• ChemBase ID: 275450
• Molecular Formular: C12H25NO
• Molecular Mass: 199.333
• Monoisotopic Mass: 199.19361443
• SMILES: N(C(C1CCCCC1)CCO)C(C)C
• Canonical SMILES: OCCC(C1CCCCC1)NC(C)C
• InChI: InChI=1S/C12H25NO/c1-10(2)13-12(8-9-14)11-6-4-3-5-7-11/h10-14H,3-9H2,1-2H3
• InChIKey: RLLUQVBMROUNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-3-[(propan-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-cyclohexyl-3-(isopropylamino)propan-1-ol
• Synonyms: 3-cyclohexyl-3-(propan-2-ylamino)propan-1-ol

Database IDs

• MDL Number: MFCD18917360
• PubChem SID: 164331360
• PubChem CID: 54593688

CALCULATED PROPERTIES

• Acid pKa: 15.92401
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1114044
• LogD (pH = 7.4): -0.7867439
• Log P: 2.1244125
• Molar Refractivity: 60.4337 cm^3
• Polarizability: 24.259998 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 2.579

Product Information

• Purity: 95%