2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid

C13H16ClNO3 — CID 113403387

IUPAC2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C13H16ClNO3/c1-2-15(8-12(16)17)7-10-6-11(14)5-9-3-4-18-13(9)10/h5-6H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyCBRQGKBFWSSIBT-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.18
Rot. Bonds5

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid

2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid (PubChem CID 113403387) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid
PubChem CID113403387
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C13H16ClNO3/c1-2-15(8-12(16)17)7-10-6-11(14)5-9-3-4-18-13(9)10/h5-6H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyCBRQGKBFWSSIBT-UHFFFAOYSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetonitrile
CID 113383343
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
CID 103453608
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
CID 115796413
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(ethylamino)propan-2-one
CID 116562535
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoyl-methylamino]propanoic acid
CID 122009807
3-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
CID 116557022
4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N,N-diethyl-3-hydrazinylbutan-1-amine
CID 105244044
2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073245
2-[1-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethyl]cyclopentyl]acetic acid
CID 104546079
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 107977318
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid
CID 105353774
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566712

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid (CID 113403387) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid is CCN(CC(=O)O)Cc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid?
The InChIKey is CBRQGKBFWSSIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-15(8-12(16)17)7-10-6-11(14)5-9-3-4-18-13(9)10/h5-6H,2-4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid?
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid has a molecular weight of 269.73 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid is sourced from PubChem (CID 113403387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).