(2S)-4-(2,4,5-trimethoxyphenyl)butan-2-amine hydrochloride

• ChemBase ID: 180636
• Molecular Formular: C13H22ClNO3
• Molecular Mass: 275.77168
• Monoisotopic Mass: 275.12882125
• SMILES: c1c(c(cc(c1OC)OC)CC[C@@H](N)C)OC.Cl
• Canonical SMILES: COc1cc(OC)c(cc1CC[C@@H](N)C)OC.Cl
• InChI: InChI=1S/C13H21NO3.ClH/c1-9(14)5-6-10-7-12(16-3)13(17-4)8-11(10)15-2;/h7-9H,5-6,14H2,1-4H3;1H/t9-;/m0./s1
• InChIKey: IDLKGGFJPBOIKB-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,4,5-trimethoxyphenyl)butan-2-amine hydrochloride
• IUPAC Traditional name: (2S)-4-(2,4,5-trimethoxyphenyl)butan-2-amine hydrochloride

Database IDs

• PubChem SID: 164236546
• PubChem CID: 52993128

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2494501
• LogD (pH = 7.4): -0.86830866
• Log P: 1.7758054
• Molar Refractivity: 67.6958 cm^3
• Polarizability: 26.695705 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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