3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine

C16H17NO2 — CID 3079827

IUPAC3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine
SMILESNCC(Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C16H17NO2/c17-10-14(13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)19-11-18-15/h1-7,9,14H,8,10-11,17H2
InChIKeyFWKWJEBHGYLBCA-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.70
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine

3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine (PubChem CID 3079827) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine
PubChem CID3079827
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine
SMILESNCC(Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C16H17NO2/c17-10-14(13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)19-11-18-15/h1-7,9,14H,8,10-11,17H2
InChIKeyFWKWJEBHGYLBCA-UHFFFAOYSA-N
XLogP2.70
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.70
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)-2-phenylpropan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine (CID 3079827) is 3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine is NCC(Cc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine?
The InChIKey is FWKWJEBHGYLBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c17-10-14(13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)19-11-18-15/h1-7,9,14H,8,10-11,17H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine?
3-(1,3-benzodioxol-5-yl)-2-phenylpropan-1-amine has a molecular weight of 255.32 g/mol, XLogP of 2.70, 4 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)-2-phenylpropan-1-amine is sourced from PubChem (CID 3079827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).