2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one

C15H20N2O3 — CID 62081543

IUPAC2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESNCC(Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C15H20N2O3/c16-9-12(15(18)17-5-1-2-6-17)7-11-3-4-13-14(8-11)20-10-19-13/h3-4,8,12H,1-2,5-7,9-10,16H2
InChIKeyUSNAQIKACLSLHT-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.16
Rot. Bonds4

About 2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one

2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 62081543) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID62081543
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESNCC(Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1
InChIInChI=1S/C15H20N2O3/c16-9-12(15(18)17-5-1-2-6-17)7-11-3-4-13-14(8-11)20-10-19-13/h3-4,8,12H,1-2,5-7,9-10,16H2
InChIKeyUSNAQIKACLSLHT-UHFFFAOYSA-N
XLogP1.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one
CID 73153081
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8924310
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
2-(aminomethyl)-3-(2,5-dimethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 62082064
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-piperidin-1-ylbutan-1-one
CID 70494204
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid
CID 82488672
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one (CID 62081543) is 2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one is NCC(Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1.
What is the InChIKey of 2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is USNAQIKACLSLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-9-12(15(18)17-5-1-2-6-17)7-11-3-4-13-14(8-11)20-10-19-13/h3-4,8,12H,1-2,5-7,9-10,16H2.
What are the key properties of 2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one?
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 276.34 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 62081543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).