1-(methylamino)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propan-2-ol dihydrochloride

• ChemBase ID: 244418
• Molecular Formular: C14H24Cl2N2O
• Molecular Mass: 307.25916
• Monoisotopic Mass: 306.12656876
• SMILES: N1(CC(O)CNC)CCc2c(CC1)cccc2.Cl.Cl
• Canonical SMILES: CNCC(CN1CCc2c(CC1)cccc2)O.Cl.Cl
• InChI: InChI=1S/C14H22N2O.2ClH/c1-15-10-14(17)11-16-8-6-12-4-2-3-5-13(12)7-9-16;;/h2-5,14-15,17H,6-11H2,1H3;2*1H
• InChIKey: GBJICTNZIUMNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylamino)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propan-2-ol dihydrochloride
• IUPAC Traditional name: 1-(methylamino)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-2-ol dihydrochloride
• Synonyms: 1-(methylamino)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)propan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD22628525
• PubChem SID: 164300328
• PubChem CID: 71757497

CALCULATED PROPERTIES

• Acid pKa: 14.526258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.305457
• LogD (pH = 7.4): -1.8488424
• Log P: 1.248454
• Molar Refractivity: 71.3522 cm^3
• Polarizability: 27.864641 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%