4-(adamantan-1-yl)-2-chloroaniline hydrochloride

• ChemBase ID: 258763
• Molecular Formular: C16H21Cl2N
• Molecular Mass: 298.25064
• Monoisotopic Mass: 297.10510504
• SMILES: C12(c3cc(c(cc3)N)Cl)CC3CC(C2)CC(C1)C3.Cl
• Canonical SMILES: Nc1ccc(cc1Cl)C12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C16H20ClN.ClH/c17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16;/h1-2,6,10-12H,3-5,7-9,18H2;1H
• InChIKey: IUVHHMOIVXAEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-2-chloroaniline hydrochloride
• IUPAC Traditional name: 4-(adamantan-1-yl)-2-chloroaniline hydrochloride
• Synonyms: 4-(adamantan-1-yl)-2-chloroaniline hydrochloride

Database IDs

• MDL Number: MFCD11809540
• PubChem SID: 164314673
• PubChem CID: 42941885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0951147
• LogD (pH = 7.4): 4.0969825
• Log P: 4.0970063
• Molar Refractivity: 76.2713 cm^3
• Polarizability: 29.483494 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 5.156

Product Information

• Purity: 95%