4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid

C12H15NO3 — CID 115218481

IUPAC4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid
SMILESO=C(O)CCCNc1ccc2c(c1)CCO2
InChIInChI=1S/C12H15NO3/c14-12(15)2-1-6-13-10-3-4-11-9(8-10)5-7-16-11/h3-4,8,13H,1-2,5-7H2,(H,14,15)
InChIKeyDDSYBDNJBQCLQI-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.90
Rot. Bonds5

About 4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid

4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid (PubChem CID 115218481) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid
PubChem CID115218481
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid
SMILESO=C(O)CCCNc1ccc2c(c1)CCO2
InChIInChI=1S/C12H15NO3/c14-12(15)2-1-6-13-10-3-4-11-9(8-10)5-7-16-11/h3-4,8,13H,1-2,5-7H2,(H,14,15)
InChIKeyDDSYBDNJBQCLQI-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbutane-1,4-diamine
CID 115201733
N'-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropane-1,3-diamine
CID 115197732
2-chloro-N-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 43701447
N'-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine
CID 107445174
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid
CID 55204890
N'-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-diamine
CID 115201022
5-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)pentanamide
CID 107909036
4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid
CID 115164479
2-[2-(2,3-dihydro-1-benzofuran-5-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 113427707
5-(2,3-dihydro-1-benzofuran-5-carbonylamino)hexanoic acid
CID 82854914
4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid
CID 115220543

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid (CID 115218481) is 4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid is O=C(O)CCCNc1ccc2c(c1)CCO2.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid?
The InChIKey is DDSYBDNJBQCLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-12(15)2-1-6-13-10-3-4-11-9(8-10)5-7-16-11/h3-4,8,13H,1-2,5-7H2,(H,14,15).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid?
4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid is sourced from PubChem (CID 115218481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).