3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine

C17H19NO2 — CID 141068575

IUPAC3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
SMILESc1ccc(CNCCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO2/c1-2-5-15(6-3-1)12-18-10-4-7-14-8-9-16-17(11-14)20-13-19-16/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2
InChIKeyDYTMRTHJPKOUSK-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.14
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine

3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine (PubChem CID 141068575) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
PubChem CID141068575
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
SMILESc1ccc(CNCCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO2/c1-2-5-15(6-3-1)12-18-10-4-7-14-8-9-16-17(11-14)20-13-19-16/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2
InChIKeyDYTMRTHJPKOUSK-UHFFFAOYSA-N
XLogP3.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749
2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619202
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
CID 108998701
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
CID 19369982
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432
5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline
CID 82153211

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine (CID 141068575) is 3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine is c1ccc(CNCCCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine?
The InChIKey is DYTMRTHJPKOUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-5-15(6-3-1)12-18-10-4-7-14-8-9-16-17(11-14)20-13-19-16/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine?
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine has a molecular weight of 269.34 g/mol, XLogP of 3.14, 6 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)-N-benzylpropan-1-amine is sourced from PubChem (CID 141068575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).