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

C14H19NO4 — CID 115249892

IUPAC2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid
SMILESCCC(CNCc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H19NO4/c1-2-11(14(16)17)9-15-8-10-3-4-12-13(7-10)19-6-5-18-12/h3-4,7,11,15H,2,5-6,8-9H2,1H3,(H,16,17)
InChIKeyIZJVIGIDFMLQOB-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.66
Rot. Bonds6

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

2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid (PubChem CID 115249892) 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-ylmethylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid
PubChem CID115249892
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid
SMILESCCC(CNCc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H19NO4/c1-2-11(14(16)17)9-15-8-10-3-4-12-13(7-10)19-6-5-18-12/h3-4,7,11,15H,2,5-6,8-9H2,1H3,(H,16,17)
InChIKeyIZJVIGIDFMLQOB-UHFFFAOYSA-N
XLogP1.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123003
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile
CID 115253758
1-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913044
2-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]butanoic acid
CID 115249897
2-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butanamide
CID 65229122
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpropan-1-amine
CID 43182085
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol
CID 103731620

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid?
The IUPAC name of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid (CID 115249892) is 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid is CCC(CNCc1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid?
The InChIKey is IZJVIGIDFMLQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-11(14(16)17)9-15-8-10-3-4-12-13(7-10)19-6-5-18-12/h3-4,7,11,15H,2,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid?
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.66, 6 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-ylmethylamino)methyl]butanoic acid is sourced from PubChem (CID 115249892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).