3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid

C14H19NO4 — CID 112519656

IUPAC3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
SMILESCc1cc2c(cc1CCNCCC(=O)O)OCCO2
InChIInChI=1S/C14H19NO4/c1-10-8-12-13(19-7-6-18-12)9-11(10)2-4-15-5-3-14(16)17/h8-9,15H,2-7H2,1H3,(H,16,17)
InChIKeyFIRZXIWVNMVJPD-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.37
Rot. Bonds6

About 3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid

3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid (PubChem CID 112519656) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
PubChem CID112519656
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
SMILESCc1cc2c(cc1CCNCCC(=O)O)OCCO2
InChIInChI=1S/C14H19NO4/c1-10-8-12-13(19-7-6-18-12)9-11(10)2-4-15-5-3-14(16)17/h8-9,15H,2-7H2,1H3,(H,16,17)
InChIKeyFIRZXIWVNMVJPD-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172520
3-methyl-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 110789828
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
5-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]pentanoic acid
CID 115219066
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 110789849
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropanamine
CID 82475603
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid
CID 117410061
2-(4-fluorophenyl)-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 110789847
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
CID 115141329

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid (CID 112519656) is 3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid is Cc1cc2c(cc1CCNCCC(=O)O)OCCO2.
What is the InChIKey of 3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid?
The InChIKey is FIRZXIWVNMVJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10-8-12-13(19-7-6-18-12)9-11(10)2-4-15-5-3-14(16)17/h8-9,15H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid?
3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid is sourced from PubChem (CID 112519656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).