5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one

C13H17NO3 — CID 116956150

IUPAC5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
SMILESCNC(CCC(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-9(15)3-5-11(14-2)10-4-6-12-13(7-10)17-8-16-12/h4,6-7,11,14H,3,5,8H2,1-2H3
InChIKeyLZWJFLQFLPWQIO-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.05
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one

5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one (PubChem CID 116956150) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
PubChem CID116956150
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
SMILESCNC(CCC(C)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-9(15)3-5-11(14-2)10-4-6-12-13(7-10)17-8-16-12/h4,6-7,11,14H,3,5,8H2,1-2H3
InChIKeyLZWJFLQFLPWQIO-UHFFFAOYSA-N
XLogP2.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950084
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105023810
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-N-methylpropan-1-amine
CID 55115956
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
5-(3-fluorophenyl)-5-(methylamino)pentan-2-one
CID 116956231

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one (CID 116956150) is 5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one is CNC(CCC(C)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one?
The InChIKey is LZWJFLQFLPWQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)3-5-11(14-2)10-4-6-12-13(7-10)17-8-16-12/h4,6-7,11,14H,3,5,8H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one?
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one has a molecular weight of 235.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one is sourced from PubChem (CID 116956150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).