3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine

C17H19NO2 — CID 3137719

IUPAC3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine
SMILESNCCC(Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO2/c18-9-8-15(10-13-4-2-1-3-5-13)14-6-7-16-17(11-14)20-12-19-16/h1-7,11,15H,8-10,12,18H2
InChIKeyVOIZDQSLTVNUIJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.09
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine

3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine (PubChem CID 3137719) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine
PubChem CID3137719
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine
SMILESNCCC(Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO2/c18-9-8-15(10-13-4-2-1-3-5-13)14-6-7-16-17(11-14)20-12-19-16/h1-7,11,15H,8-10,12,18H2
InChIKeyVOIZDQSLTVNUIJ-UHFFFAOYSA-N
XLogP3.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine (CID 3137719) is 3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine is NCCC(Cc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine?
The InChIKey is VOIZDQSLTVNUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c18-9-8-15(10-13-4-2-1-3-5-13)14-6-7-16-17(11-14)20-12-19-16/h1-7,11,15H,8-10,12,18H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine?
3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine has a molecular weight of 269.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-phenylbutan-1-amine is sourced from PubChem (CID 3137719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).