[3-(3,4-dichlorophenyl)adamantan-1-yl]methanamine

• ChemBase ID: 24948
• Molecular Formular: C17H21Cl2N
• Molecular Mass: 310.26134
• Monoisotopic Mass: 309.10510504
• SMILES: C12(c3cc(c(cc3)Cl)Cl)CC3(CC(C2)CC(C1)C3)CN
• Canonical SMILES: NCC12CC3CC(C1)CC(C2)(C3)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H21Cl2N/c18-14-2-1-13(4-15(14)19)17-7-11-3-12(8-17)6-16(5-11,9-17)10-20/h1-2,4,11-12H,3,5-10,20H2
• InChIKey: YUIZCCUAZPUNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,4-dichlorophenyl)adamantan-1-yl]methanamine
• IUPAC Traditional name: [3-(3,4-dichlorophenyl)adamantan-1-yl]methanamine
• Synonyms: [3-(3,4-Dichlorophenyl)-1-adamantyl]methylamine

Database IDs

• MDL Number: MFCD01821202
• PubChem SID: 160988255
• PubChem CID: 3116425

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4273728
• LogD (pH = 7.4): 2.0500927
• Log P: 4.4423714
• Molar Refractivity: 84.283 cm^3
• Polarizability: 33.599968 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