1-[(1S,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylpropan-2-ol hydrochloride

• ChemBase ID: 183625
• Molecular Formular: C10H22ClNO
• Molecular Mass: 207.74078
• Monoisotopic Mass: 207.13899201
• SMILES: C1([C@H]([C@H]1CN)CC(O)(C)C)(C)C.Cl
• Canonical SMILES: NC[C@@H]1[C@@H](C1(C)C)CC(O)(C)C.Cl
• InChI: InChI=1S/C10H21NO.ClH/c1-9(2,12)5-7-8(6-11)10(7,3)4;/h7-8,12H,5-6,11H2,1-4H3;1H/t7-,8+;/m0./s1
• InChIKey: HBDSXDMDRATELL-KZYPOYLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylpropan-2-ol hydrochloride
• IUPAC Traditional name: 1-[(1S,3R)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylpropan-2-ol hydrochloride

Database IDs

• PubChem SID: 164239535
• PubChem CID: 52993318

CALCULATED PROPERTIES

• Acid pKa: 18.572535
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2895257
• LogD (pH = 7.4): -1.8634713
• Log P: 0.7342455
• Molar Refractivity: 51.0198 cm^3
• Polarizability: 20.570166 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds