3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid

C13H18N2O4 — CID 115241750

IUPAC3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid
SMILESCN(Cc1ccc2c(c1)OCO2)CC(N)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-15(7-10(14)5-13(16)17)6-9-2-3-11-12(4-9)19-8-18-11/h2-4,10H,5-8,14H2,1H3,(H,16,17)
InChIKeyWITBKYJJKABTRC-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.65
Rot. Bonds6

About 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid

3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid (PubChem CID 115241750) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid
PubChem CID115241750
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid
SMILESCN(Cc1ccc2c(c1)OCO2)CC(N)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-15(7-10(14)5-13(16)17)6-9-2-3-11-12(4-9)19-8-18-11/h2-4,10H,5-8,14H2,1H3,(H,16,17)
InChIKeyWITBKYJJKABTRC-UHFFFAOYSA-N
XLogP0.65
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499
3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
CID 115241766
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
CID 78805399
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82084023

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid?
The IUPAC name of 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid (CID 115241750) is 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid.
What is the SMILES notation for 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid?
The canonical SMILES for 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid is CN(Cc1ccc2c(c1)OCO2)CC(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid?
The InChIKey is WITBKYJJKABTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-15(7-10(14)5-13(16)17)6-9-2-3-11-12(4-9)19-8-18-11/h2-4,10H,5-8,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid?
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid is sourced from PubChem (CID 115241750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).