3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid

C14H19NO4 — CID 62827804

IUPAC3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
SMILESCCN(Cc1ccc2c(c1)OCO2)C(C)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-3-15(10(2)6-14(16)17)8-11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10H,3,6,8-9H2,1-2H3,(H,16,17)
InChIKeyJTEBJDGRDWZXJX-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.10
Rot. Bonds6

About 3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid

3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid (PubChem CID 62827804) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
PubChem CID62827804
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
SMILESCCN(Cc1ccc2c(c1)OCO2)C(C)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-3-15(10(2)6-14(16)17)8-11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10H,3,6,8-9H2,1-2H3,(H,16,17)
InChIKeyJTEBJDGRDWZXJX-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
CID 65060707
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid
CID 115241750
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
CID 113329340
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid (CID 62827804) is 3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid is CCN(Cc1ccc2c(c1)OCO2)C(C)CC(=O)O.
What is the InChIKey of 3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid?
The InChIKey is JTEBJDGRDWZXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-15(10(2)6-14(16)17)8-11-4-5-12-13(7-11)19-9-18-12/h4-5,7,10H,3,6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid?
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 62827804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).