3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid

C12H15NO3 — CID 43804240

IUPAC3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1ccc2c(c1)CCO2
InChIInChI=1S/C12H15NO3/c14-12(15)3-5-13-8-9-1-2-11-10(7-9)4-6-16-11/h1-2,7,13H,3-6,8H2,(H,14,15)
InChIKeyMAFNRXBEYDZFEN-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.19
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid

3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid (PubChem CID 43804240) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
PubChem CID43804240
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCc1ccc2c(c1)CCO2
InChIInChI=1S/C12H15NO3/c14-12(15)3-5-13-8-9-1-2-11-10(7-9)4-6-16-11/h1-2,7,13H,3-6,8H2,(H,14,15)
InChIKeyMAFNRXBEYDZFEN-UHFFFAOYSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339
methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid
CID 154785586
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
CID 59518007
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)hexan-1-amine
CID 43804174
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-phenoxyethanamine
CID 61038414
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 60923933
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923166
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-morpholin-4-ylethanamine
CID 43804102
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pent-4-yn-1-amine
CID 103701656

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid (CID 43804240) is 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid is O=C(O)CCNCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid?
The InChIKey is MAFNRXBEYDZFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-12(15)3-5-13-8-9-1-2-11-10(7-9)4-6-16-11/h1-2,7,13H,3-6,8H2,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid?
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid is sourced from PubChem (CID 43804240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).