2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid

C14H17NO4 — CID 79275960

IUPAC2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)CC1COc2ccccc2O1
InChIInChI=1S/C14H17NO4/c1-2-7-15(9-14(16)17)8-11-10-18-12-5-3-4-6-13(12)19-11/h2-6,11H,1,7-10H2,(H,16,17)
InChIKeyIQWQWVXVTJVYGL-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.40
Rot. Bonds6

About 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid (PubChem CID 79275960) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid
PubChem CID79275960
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)CC1COc2ccccc2O1
InChIInChI=1S/C14H17NO4/c1-2-7-15(9-14(16)17)8-11-10-18-12-5-3-4-6-13(12)19-11/h2-6,11H,1,7-10H2,(H,16,17)
InChIKeyIQWQWVXVTJVYGL-UHFFFAOYSA-N
XLogP1.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclopropylmethyl(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)amino]acetic acid
CID 43656423
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-fluorophenyl)methyl-prop-2-enylamino]acetamide
CID 55909662
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
N-benzhydryl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]acetamide
CID 8853044
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid (CID 79275960) is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid is C=CCN(CC(=O)O)CC1COc2ccccc2O1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid?
The InChIKey is IQWQWVXVTJVYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-7-15(9-14(16)17)8-11-10-18-12-5-3-4-6-13(12)19-11/h2-6,11H,1,7-10H2,(H,16,17).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid?
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid has a molecular weight of 263.29 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(prop-2-enyl)amino]acetic acid is sourced from PubChem (CID 79275960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).