(3-chloroadamantan-1-yl)methanamine hydrochloride

• ChemBase ID: 237720
• Molecular Formular: C11H19Cl2N
• Molecular Mass: 236.18126
• Monoisotopic Mass: 235.08945497
• SMILES: C12(CC3(CC(C2)CC(C1)C3)CN)Cl.Cl
• Canonical SMILES: NCC12CC3CC(C1)CC(C2)(C3)Cl.Cl
• InChI: InChI=1S/C11H18ClN.ClH/c12-11-4-8-1-9(5-11)3-10(2-8,6-11)7-13;/h8-9H,1-7,13H2;1H
• InChIKey: DCTIAJGMQGWSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloroadamantan-1-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-chloroadamantan-1-yl)methanamine hydrochloride
• Synonyms: (3-chloro-1-adamantyl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD00154126
• PubChem SID: 164293630
• PubChem CID: 2836009

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1751447
• LogD (pH = 7.4): -0.551743
• Log P: 1.8398154
• Molar Refractivity: 54.8364 cm^3
• Polarizability: 22.145811 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): 2.447

Product Information

• Purity: 95%
• Salt Data: HCl