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

• ChemBase ID: 55962
• Molecular Formular: C18H25N
• Molecular Mass: 255.3978
• Monoisotopic Mass: 255.19869981
• SMILES: C12(c3cc(c(cc3)CC)N)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCc1ccc(cc1N)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H25N/c1-2-15-3-4-16(8-17(15)19)18-9-12-5-13(10-18)7-14(6-12)11-18/h3-4,8,12-14H,2,5-7,9-11,19H2,1H3
• InChIKey: RZNXNFOOKXUKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05855100
• PubChem SID: 162060725
• PubChem CID: 4919254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4239163
• LogD (pH = 7.4): 4.4506006
• Log P: 4.4509516
• Molar Refractivity: 81.1087 cm^3
• Polarizability: 31.267284 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false