(1R,2R)-2-[methyl(propan-2-yl)amino]cyclopentan-1-ol

• ChemBase ID: 57406
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: N([C@H]1[C@H](O)CCC1)(C(C)C)C
• Canonical SMILES: O[C@@H]1CCC[C@H]1N(C(C)C)C
• InChI: InChI=1S/C9H19NO/c1-7(2)10(3)8-5-4-6-9(8)11/h7-9,11H,4-6H2,1-3H3/t8-,9-/m1/s1
• InChIKey: QICMHIXVJKONJL-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[methyl(propan-2-yl)amino]cyclopentan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[isopropyl(methyl)amino]cyclopentan-1-ol
• Synonyms: trans-2-[Isopropyl(methyl)amino]cyclopentanol

Database IDs

• MDL Number: MFCD19103251
• PubChem SID: 162062169
• PubChem CID: 46318228

CALCULATED PROPERTIES

• Acid pKa: 14.59697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2293537
• LogD (pH = 7.4): -1.4508277
• Log P: 1.2433507
• Molar Refractivity: 46.9302 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false