2-[3-(aminomethyl)-5-methyladamantan-1-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 55691
• Molecular Formular: C14H28Cl2N2
• Molecular Mass: 295.29152
• Monoisotopic Mass: 294.16295427
• SMILES: C1C2CC3(CC1(CC(C2)(C3)CN)CCN)C.Cl.Cl
• Canonical SMILES: NCCC12CC3CC(C1)(CN)CC(C2)(C3)C.Cl.Cl
• InChI: InChI=1S/C14H26N2.2ClH/c1-12-4-11-5-13(7-12,2-3-15)9-14(6-11,8-12)10-16;;/h11H,2-10,15-16H2,1H3;2*1H
• InChIKey: FSRCUWQRBLESKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(aminomethyl)-5-methyladamantan-1-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-[3-(aminomethyl)-5-methyladamantan-1-yl]ethanamine dihydrochloride
• Synonyms: {[3-(2-Aminoethyl)-5-methyl-1-adamantyl]-methyl}amine dihydrochloride

Database IDs

• MDL Number: MFCD19103265
• PubChem SID: 162060454
• PubChem CID: 56773699

CALCULATED PROPERTIES

• LogD (pH = 5.5): -4.737107
• LogD (pH = 7.4): -3.6846242
• Log P: 1.3015332
• Molar Refractivity: 67.2407 cm^3
• Polarizability: 27.410402 Å^3
• Polar Surface Area: 52.04 Å^2
• H Acceptors: 2
• H Donor: 2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false