heptyl[(3-propoxyphenyl)methyl]amine

• ChemBase ID: 29034
• Molecular Formular: C17H29NO
• Molecular Mass: 263.41826
• Monoisotopic Mass: 263.22491455
• SMILES: c1c(OCCC)cccc1CNCCCCCCC
• Canonical SMILES: CCCCCCCNCc1cccc(c1)OCCC
• InChI: InChI=1S/C17H29NO/c1-3-5-6-7-8-12-18-15-16-10-9-11-17(14-16)19-13-4-2/h9-11,14,18H,3-8,12-13,15H2,1-2H3
• InChIKey: KQPWTSAEQXCXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl[(3-propoxyphenyl)methyl]amine
• IUPAC Traditional name: heptyl[(3-propoxyphenyl)methyl]amine
• Synonyms: N-(3-Propoxybenzyl)-1-heptanamine

Database IDs

• MDL Number: MFCD10687681
• PubChem SID: 160992341
• PubChem CID: 46736205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.707971
• LogD (pH = 7.4): 2.5961242
• Log P: 4.9108586
• Molar Refractivity: 82.7184 cm^3
• Polarizability: 32.838463 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false