N-(cyclopropylmethyl)-4-(2-phenoxyethoxy)aniline

• ChemBase ID: 29363
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: C1(CC1)CNc1ccc(cc1)OCCOc1ccccc1
• Canonical SMILES: C(Oc1ccc(cc1)NCC1CC1)COc1ccccc1
• InChI: InChI=1S/C18H21NO2/c1-2-4-17(5-3-1)20-12-13-21-18-10-8-16(9-11-18)19-14-15-6-7-15/h1-5,8-11,15,19H,6-7,12-14H2
• InChIKey: DVJDKZAKXJLXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-(2-phenoxyethoxy)aniline
• Synonyms: N-(Cyclopropylmethyl)-4-(2-phenoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10687968
• PubChem SID: 160992670
• PubChem CID: 28308678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0117218
• LogD (pH = 7.4): 3.6912706
• Log P: 3.7129796
• Molar Refractivity: 85.2092 cm^3
• Polarizability: 32.747997 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false