[1-(adamantan-1-yl)ethyl](2H-1,3-benzodioxol-5-ylmethyl)amine hydrochloride

• ChemBase ID: 30451
• Molecular Formular: C20H28ClNO2
• Molecular Mass: 349.89482
• Monoisotopic Mass: 349.18085682
• SMILES: C12(CC3CC(C2)CC(C1)C3)C(NCc1cc2c(OCO2)cc1)C.Cl
• Canonical SMILES: CC(C12CC3CC(C2)CC(C1)C3)NCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C20H27NO2.ClH/c1-13(20-8-15-4-16(9-20)6-17(5-15)10-20)21-11-14-2-3-18-19(7-14)23-12-22-18;/h2-3,7,13,15-17,21H,4-6,8-12H2,1H3;1H
• InChIKey: HWBDKFLZDXKBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(adamantan-1-yl)ethyl](2H-1,3-benzodioxol-5-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [1-(adamantan-1-yl)ethyl](2H-1,3-benzodioxol-5-ylmethyl)amine hydrochloride
• Synonyms: (1-Adamantan-1-yl-ethyl)-benzo[1,3]dioxol-5-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD02623390
• PubChem SID: 160993758
• PubChem CID: 17368060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7854468
• LogD (pH = 7.4): 1.58115
• Log P: 3.9972928
• Molar Refractivity: 89.6762 cm^3
• Polarizability: 36.073086 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false