1-chloro-3-(cyclohexylamino)propan-2-ol

• ChemBase ID: 10980
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: N(CC(O)CCl)C1CCCCC1
• Canonical SMILES: ClCC(CNC1CCCCC1)O
• InChI: InChI=1S/C9H18ClNO/c10-6-9(12)7-11-8-4-2-1-3-5-8/h8-9,11-12H,1-7H2
• InChIKey: GTJMFOHODNLXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(cyclohexylamino)propan-2-ol
• IUPAC Traditional name: 1-chloro-3-(cyclohexylamino)propan-2-ol
• Synonyms: 1-Chloro-3-cyclohexylaminopropan-2-ol; 1-chloro-3-(cyclohexylamino)propan-2-ol

Database IDs

• CAS Number: 61272-39-7
• MDL Number: MFCD00466378
• PubChem SID: 160974287
• PubChem CID: 248654

CALCULATED PROPERTIES

• Acid pKa: 14.016731
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5646515
• LogD (pH = 7.4): -0.6983382
• Log P: 1.6405469
• Molar Refractivity: 51.0134 cm^3
• Polarizability: 20.548399 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false