methyl({[2-(3-methylbutoxy)phenyl]methyl})amine

• ChemBase ID: 29255
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(c(OCCC(C)C)cccc1)CNC
• Canonical SMILES: CNCc1ccccc1OCCC(C)C
• InChI: InChI=1S/C13H21NO/c1-11(2)8-9-15-13-7-5-4-6-12(13)10-14-3/h4-7,11,14H,8-10H2,1-3H3
• InChIKey: UQYMJCCIMWGTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(3-methylbutoxy)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(3-methylbutoxy)phenyl]methyl})amine
• Synonyms: [2-(Isopentyloxy)phenyl]-N-methylmethanamine

Database IDs

• MDL Number: MFCD10687870
• PubChem SID: 160992562
• PubChem CID: 28308551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08417804
• LogD (pH = 7.4): 1.3342766
• Log P: 2.9848416
• Molar Refractivity: 64.1914 cm^3
• Polarizability: 25.45211 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false