3-(1-benzofuran-5-ylmethylamino)propanoic acid

C12H13NO3 — CID 139017040

IUPAC3-(1-benzofuran-5-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1ccc2occc2c1
InChIInChI=1S/C12H13NO3/c14-12(15)3-5-13-8-9-1-2-11-10(7-9)4-6-16-11/h1-2,4,6-7,13H,3,5,8H2,(H,14,15)
InChIKeyKWYOZWFOSDOXTG-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.00
Rot. Bonds5

About 3-(1-benzofuran-5-ylmethylamino)propanoic acid

3-(1-benzofuran-5-ylmethylamino)propanoic acid (PubChem CID 139017040) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(1-benzofuran-5-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(1-benzofuran-5-ylmethylamino)propanoic acid
PubChem CID139017040
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(1-benzofuran-5-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1ccc2occc2c1
InChIInChI=1S/C12H13NO3/c14-12(15)3-5-13-8-9-1-2-11-10(7-9)4-6-16-11/h1-2,4,6-7,13H,3,5,8H2,(H,14,15)
InChIKeyKWYOZWFOSDOXTG-UHFFFAOYSA-N
XLogP2.00
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione
CID 58234278
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
N-(1-benzofuran-5-ylmethyl)-1-pyridin-4-ylmethanamine
CID 42630443
4-(1-benzofuran-5-yl)butan-2-one
CID 70511812
tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate
CID 59722487
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate
CID 170883536
3-(1-benzofuran-5-yl)-1-phenylpropan-1-one
CID 140968669
3-[(3-bromofuran-2-yl)methylamino]propanoic acid
CID 106885107
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
1-benzofuran-5-ylmethanamine;2-oxobutanoyl chloride
CID 87888033
(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
CID 168737389

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-ylmethylamino)propanoic acid?
The IUPAC name of 3-(1-benzofuran-5-ylmethylamino)propanoic acid (CID 139017040) is 3-(1-benzofuran-5-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-(1-benzofuran-5-ylmethylamino)propanoic acid?
The canonical SMILES for 3-(1-benzofuran-5-ylmethylamino)propanoic acid is O=C(O)CCNCc1ccc2occc2c1.
What is the InChIKey of 3-(1-benzofuran-5-ylmethylamino)propanoic acid?
The InChIKey is KWYOZWFOSDOXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(15)3-5-13-8-9-1-2-11-10(7-9)4-6-16-11/h1-2,4,6-7,13H,3,5,8H2,(H,14,15).
What are the key properties of 3-(1-benzofuran-5-ylmethylamino)propanoic acid?
3-(1-benzofuran-5-ylmethylamino)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-ylmethylamino)propanoic acid is sourced from PubChem (CID 139017040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).