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

C14H19NO4 — CID 39364516

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO4/c1-2-5-15(10-14(16)17)9-11-3-4-12-13(8-11)19-7-6-18-12/h3-4,8H,2,5-7,9-10H2,1H3,(H,16,17)
InChIKeyRWHZKANPJIVZFX-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.75
Rot. Bonds6

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

2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid (PubChem CID 39364516) 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-ylmethyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
PubChem CID39364516
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO4/c1-2-5-15(10-14(16)17)9-11-3-4-12-13(8-11)19-7-6-18-12/h3-4,8H,2,5-7,9-10H2,1H3,(H,16,17)
InChIKeyRWHZKANPJIVZFX-UHFFFAOYSA-N
XLogP1.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)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-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid
CID 167750835
2-[propyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]acetic acid
CID 122040027
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid
CID 105403617
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
CID 65060707
2-[propyl-[(3-propylphenyl)methyl]amino]acetic acid
CID 122040180
2-[(6-methoxynaphthalen-2-yl)methyl-propylamino]acetic acid
CID 65064840
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid (CID 39364516) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid is CCCN(CC(=O)O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid?
The InChIKey is RWHZKANPJIVZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-5-15(10-14(16)17)9-11-3-4-12-13(8-11)19-7-6-18-12/h3-4,8H,2,5-7,9-10H2,1H3,(H,16,17).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid?
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 1.75, 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-6-ylmethyl(propyl)amino]acetic acid is sourced from PubChem (CID 39364516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).