N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

• ChemBase ID: 4911
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: C1N[C@H](CC1)COc1ccc(cc1)NCc1ccccc1
• Canonical SMILES: C1CN[C@H](C1)COc1ccc(cc1)NCc1ccccc1
• InChI: InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
• InChIKey: HITMFLNAOQIZSN-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
• IUPAC Traditional name: N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
• Synonyms: N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

Database IDs

• PubChem SID: 99443731; 160968343
• PubChem CID: 44129620

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21308684
• LogD (pH = 7.4): 0.21582527
• Log P: 3.113987
• Molar Refractivity: 87.2632 cm^3
• Polarizability: 33.61838 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.74
• LOG S: -4.35
• Solubility (Water): 1.26e-02 g/l

DETAILS

DrugBank - DB07260

Drug information: experimental