3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine

C18H23FN2O — CID 18933398

IUPAC3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine
SMILESNCCC(COCc1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O/c19-17-8-6-15(7-9-17)12-21-18(10-11-20)14-22-13-16-4-2-1-3-5-16/h1-9,18,21H,10-14,20H2
InChIKeyCOAJDOLSRDABII-UHFFFAOYSA-N
MW302.39 g/mol
LogP2.85
Rot. Bonds9

About 3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine

3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine (PubChem CID 18933398) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine
PubChem CID18933398
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine
SMILESNCCC(COCc1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C18H23FN2O/c19-17-8-6-15(7-9-17)12-21-18(10-11-20)14-22-13-16-4-2-1-3-5-16/h1-9,18,21H,10-14,20H2
InChIKeyCOAJDOLSRDABII-UHFFFAOYSA-N
XLogP2.85
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine?
The IUPAC name of 3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine (CID 18933398) is 3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine.
What is the SMILES notation for 3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine?
The canonical SMILES for 3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine is NCCC(COCc1ccccc1)NCc1ccc(F)cc1.
What is the InChIKey of 3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine?
The InChIKey is COAJDOLSRDABII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O/c19-17-8-6-15(7-9-17)12-21-18(10-11-20)14-22-13-16-4-2-1-3-5-16/h1-9,18,21H,10-14,20H2.
What are the key properties of 3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine?
3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine has a molecular weight of 302.39 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-fluorophenyl)methyl]-4-phenylmethoxybutane-1,3-diamine is sourced from PubChem (CID 18933398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).