5-(adamantan-1-yl)-2-methylaniline

• ChemBase ID: 55963
• Molecular Formular: C17H23N
• Molecular Mass: 241.37122
• Monoisotopic Mass: 241.18304974
• SMILES: C12(c3cc(c(cc3)C)N)CC3CC(C2)CC(C1)C3
• Canonical SMILES: Cc1ccc(cc1N)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H23N/c1-11-2-3-15(7-16(11)18)17-8-12-4-13(9-17)6-14(5-12)10-17/h2-3,7,12-14H,4-6,8-10,18H2,1H3
• InChIKey: OHZPRQIBOVMYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantan-1-yl)-2-methylaniline
• IUPAC Traditional name: 5-(adamantan-1-yl)-2-methylaniline
• Synonyms: [5-(1-Adamantyl)-2-methylphenyl]amine

Database IDs

• MDL Number: MFCD01837700
• PubChem SID: 162060726
• PubChem CID: 2834347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9750707
• LogD (pH = 7.4): 4.0059743
• Log P: 4.006383
• Molar Refractivity: 76.5077 cm^3
• Polarizability: 29.421597 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false