2-[4-(2-methylpropoxy)phenyl]propan-2-amine hydrochloride

• ChemBase ID: 271844
• Molecular Formular: C13H22ClNO
• Molecular Mass: 243.77288
• Monoisotopic Mass: 243.13899201
• SMILES: C(c1ccc(OCC(C)C)cc1)(N)(C)C.Cl
• Canonical SMILES: CC(COc1ccc(cc1)C(N)(C)C)C.Cl
• InChI: InChI=1S/C13H21NO.ClH/c1-10(2)9-15-12-7-5-11(6-8-12)13(3,4)14;/h5-8,10H,9,14H2,1-4H3;1H
• InChIKey: KXPUFVRIECXOKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropoxy)phenyl]propan-2-amine hydrochloride
• IUPAC Traditional name: 2-[4-(2-methylpropoxy)phenyl]propan-2-amine hydrochloride
• Synonyms: 2-[4-(2-methylpropoxy)phenyl]propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD18089437
• PubChem SID: 164327754
• PubChem CID: 50988084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13432163
• LogD (pH = 7.4): 0.44873783
• Log P: 2.882798
• Molar Refractivity: 63.7958 cm^3
• Polarizability: 25.45096 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 3.178

Product Information

• Purity: 95%