(1R,2R)-2-[(prop-2-en-1-yl)amino]cyclohexan-1-ol

• ChemBase ID: 28587
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C(=C)CN[C@H]1[C@H](O)CCCC1
• Canonical SMILES: C=CCN[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C9H17NO/c1-2-7-10-8-5-3-4-6-9(8)11/h2,8-11H,1,3-7H2/t8-,9-/m1/s1
• InChIKey: OTIPKNWIQIQHLA-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[(prop-2-en-1-yl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-(prop-2-en-1-ylamino)cyclohexan-1-ol
• Synonyms: (1R,2R)-2-(Allylamino)cyclohexanol

Database IDs

• MDL Number: MFCD10687394
• PubChem SID: 160991894
• PubChem CID: 28307729

CALCULATED PROPERTIES

• Acid pKa: 14.603997
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9108993
• LogD (pH = 7.4): -0.8196282
• Log P: 1.2627382
• Molar Refractivity: 46.2318 cm^3
• Polarizability: 18.487627 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false