N-(thiophen-2-ylmethyl)adamantan-1-amine hydrochloride

• ChemBase ID: 235398
• Molecular Formular: C15H22ClNS
• Molecular Mass: 283.85988
• Monoisotopic Mass: 283.11614839
• SMILES: C12(NCc3sccc3)CC3CC(C2)CC(C1)C3.Cl
• Canonical SMILES: c1csc(c1)CNC12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C15H21NS.ClH/c1-2-14(17-3-1)10-16-15-7-11-4-12(8-15)6-13(5-11)9-15;/h1-3,11-13,16H,4-10H2;1H
• InChIKey: YPGCXDLUSFGBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-2-ylmethyl)adamantan-1-amine hydrochloride
• IUPAC Traditional name: N-(thiophen-2-ylmethyl)adamantan-1-amine hydrochloride
• Synonyms: N-(thien-2-ylmethyl)adamantan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD07105040
• PubChem SID: 164291308
• PubChem CID: 17289022

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3228651
• LogD (pH = 7.4): 1.1047022
• Log P: 3.5358825
• Molar Refractivity: 71.8127 cm^3
• Polarizability: 28.578953 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 3.815

Product Information

• Purity: 95%
• Salt Data: HCl