2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid

C14H19NO4 — CID 116959676

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO4/c1-3-10(14(16)17)13(15-2)9-4-5-11-12(8-9)19-7-6-18-11/h4-5,8,10,13,15H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyJHWTUYYTHLTDRN-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.83
Rot. Bonds5

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid (PubChem CID 116959676) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
PubChem CID116959676
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO4/c1-3-10(14(16)17)13(15-2)9-4-5-11-12(8-9)19-7-6-18-11/h4-5,8,10,13,15H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyJHWTUYYTHLTDRN-UHFFFAOYSA-N
XLogP1.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid
CID 116953198
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-methylpropan-1-amine
CID 79617292
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid
CID 84749219
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
(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
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
CID 150604895
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid (CID 116959676) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid is CCC(C(=O)O)C(NC)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid?
The InChIKey is JHWTUYYTHLTDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-10(14(16)17)13(15-2)9-4-5-11-12(8-9)19-7-6-18-11/h4-5,8,10,13,15H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid is sourced from PubChem (CID 116959676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).