(3-bromoadamantan-1-yl)methanamine hydrochloride

• ChemBase ID: 241788
• Molecular Formular: C11H19BrClN
• Molecular Mass: 280.63226
• Monoisotopic Mass: 279.03893929
• SMILES: C12(CC3(CC(C1)CC(C2)C3)CN)Br.Cl
• Canonical SMILES: NCC12CC3CC(C1)CC(C2)(C3)Br.Cl
• InChI: InChI=1S/C11H18BrN.ClH/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13;/h8-9H,1-7,13H2;1H
• InChIKey: QYRIAQNECLTYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromoadamantan-1-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-bromoadamantan-1-yl)methanamine hydrochloride
• Synonyms: (3-bromoadamantan-1-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 164297698
• PubChem CID: 71756878

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9896654
• LogD (pH = 7.4): -0.3665483
• Log P: 2.0253105
• Molar Refractivity: 57.8199 cm^3
• Polarizability: 22.97367 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 3.627

Product Information

• Purity: 95%