4-(adamantan-1-yl)aniline

• ChemBase ID: 24563
• Molecular Formular: C16H21N
• Molecular Mass: 227.34464
• Monoisotopic Mass: 227.16739968
• SMILES: C12(c3ccc(N)cc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Nc1ccc(cc1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H21N/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10,17H2
• InChIKey: JMBDVVUBXKXCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)aniline
• IUPAC Traditional name: 4-(adamantan-1-yl)aniline
• Synonyms: 4-(AdaMantan-1-yl)aniline; 4-(1-Adamantyl)aniline; 4-Adamantan-1-yl-phenylamine hydrochloride

Database IDs

• CAS Number: 1459-48-9
• MDL Number: MFCD00193829
• PubChem SID: 160987870
• PubChem CID: 598544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4372587
• LogD (pH = 7.4): 3.4922135
• Log P: 3.4929616
• Molar Refractivity: 71.4665 cm^3
• Polarizability: 27.654892 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.745

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Salt Data: HCl