N-[(3-methoxyphenyl)methyl]adamantan-1-amine

• ChemBase ID: 255960
• Molecular Formular: C18H25NO
• Molecular Mass: 271.3972
• Monoisotopic Mass: 271.19361443
• SMILES: C12(NCc3cc(OC)ccc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: COc1cccc(c1)CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H25NO/c1-20-17-4-2-3-13(8-17)12-19-18-9-14-5-15(10-18)7-16(6-14)11-18/h2-4,8,14-16,19H,5-7,9-12H2,1H3
• InChIKey: SANRRHHXBTYEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]adamantan-1-amine
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]adamantan-1-amine
• Synonyms: 1-adamantyl(3-methoxybenzyl)amine; N-(3-methoxybenzyl)adamantan-1-amine

Database IDs

• CAS Number: 416891-29-7
• MDL Number: MFCD01826459
• PubChem SID: 164311870
• PubChem CID: 2850248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23962891
• LogD (pH = 7.4): 0.829327
• Log P: 3.46533
• Molar Refractivity: 81.386 cm^3
• Polarizability: 32.466026 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.088

Product Information

• Purity: 95%