3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid

C18H19NO4 — CID 122044428

IUPAC3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H19NO4/c20-18(21)7-5-13-2-1-3-15(10-13)19-12-14-4-6-16-17(11-14)23-9-8-22-16/h1-4,6,10-11,19H,5,7-9,12H2,(H,20,21)
InChIKeyARDKHBJMCYDQSU-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.09
Rot. Bonds6

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

3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid (PubChem CID 122044428) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid
PubChem CID122044428
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H19NO4/c20-18(21)7-5-13-2-1-3-15(10-13)19-12-14-4-6-16-17(11-14)23-9-8-22-16/h1-4,6,10-11,19H,5,7-9,12H2,(H,20,21)
InChIKeyARDKHBJMCYDQSU-UHFFFAOYSA-N
XLogP3.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzamide
CID 28650742
N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044401
3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
CID 24825506
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
CID 120510749
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79969495
3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
CID 115339348
3-[3-[(3-methyl-1,2-oxazol-4-yl)methylamino]phenyl]propanoic acid
CID 122044267

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid (CID 122044428) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid is O=C(O)CCc1cccc(NCc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid?
The InChIKey is ARDKHBJMCYDQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-18(21)7-5-13-2-1-3-15(10-13)19-12-14-4-6-16-17(11-14)23-9-8-22-16/h1-4,6,10-11,19H,5,7-9,12H2,(H,20,21).
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid?
3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid is sourced from PubChem (CID 122044428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).