3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid

C15H21NO4 — CID 65060707

IUPAC3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(C)CC(=O)O
InChIInChI=1S/C15H21NO4/c1-3-16(11(2)8-15(17)18)10-12-4-5-13-14(9-12)20-7-6-19-13/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,17,18)
InChIKeyNXHXEFWSUOPRQU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.14
Rot. Bonds6

About 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid

3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid (PubChem CID 65060707) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
PubChem CID65060707
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(C)CC(=O)O
InChIInChI=1S/C15H21NO4/c1-3-16(11(2)8-15(17)18)10-12-4-5-13-14(9-12)20-7-6-19-13/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,17,18)
InChIKeyNXHXEFWSUOPRQU-UHFFFAOYSA-N
XLogP2.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516
N-[2-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110620316
3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
CID 113329340
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
3-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide
CID 81070909
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid (CID 65060707) is 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid is CCN(Cc1ccc2c(c1)OCCO2)C(C)CC(=O)O.
What is the InChIKey of 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid?
The InChIKey is NXHXEFWSUOPRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-16(11(2)8-15(17)18)10-12-4-5-13-14(9-12)20-7-6-19-13/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid?
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 65060707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).