[3-(4-chlorophenyl)adamantan-1-yl]methanamine

• ChemBase ID: 24947
• Molecular Formular: C17H22ClN
• Molecular Mass: 275.81628
• Monoisotopic Mass: 275.14407739
• SMILES: C12(CC3(CC(C1)CC(C2)C3)CN)c1ccc(cc1)Cl
• Canonical SMILES: NCC12CC3CC(C1)CC(C2)(C3)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN/c18-15-3-1-14(2-4-15)17-8-12-5-13(9-17)7-16(6-12,10-17)11-19/h1-4,12-13H,5-11,19H2
• InChIKey: XFUINEUGCHITSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)adamantan-1-yl]methanamine
• IUPAC Traditional name: [3-(4-chlorophenyl)adamantan-1-yl]methanamine
• Synonyms: [3-(4-Chlorophenyl)-1-adamantyl]methylamine

Database IDs

• MDL Number: MFCD01821201
• PubChem SID: 160988254
• PubChem CID: 3116424

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.82332814
• LogD (pH = 7.4): 1.4460479
• Log P: 3.8383265
• Molar Refractivity: 79.4782 cm^3
• Polarizability: 31.713785 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false