4-(adamantan-1-yl)aniline hydrochloride

• ChemBase ID: 233461
• Molecular Formular: C16H22ClN
• Molecular Mass: 263.80558
• Monoisotopic Mass: 263.14407739
• SMILES: C12(c3ccc(N)cc3)CC3CC(C1)CC(C2)C3.Cl
• Canonical SMILES: Nc1ccc(cc1)C12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C16H21N.ClH/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;1H
• InChIKey: NRAKTESVTUZFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(adamantan-1-yl)aniline hydrochloride
• Synonyms: 4-(1-adamantyl)aniline hydrochloride

Database IDs

• CAS Number: 7123-77-5
• MDL Number: MFCD00156564
• PubChem SID: 164289371
• PubChem CID: 2771137

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

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 4.163

Product Information

• Purity: 95%
• Salt Data: HCl