3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid

C15H16ClNO3 — CID 138003731

IUPAC3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid
SMILESCC(c1ccco1)N(C)Cc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C15H16ClNO3/c1-10(14-7-4-8-20-14)17(2)9-12-11(15(18)19)5-3-6-13(12)16/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyHAOSKLAMEXYUKC-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.82
Rot. Bonds5

About 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid

3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid (PubChem CID 138003731) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid
PubChem CID138003731
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid
SMILESCC(c1ccco1)N(C)Cc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C15H16ClNO3/c1-10(14-7-4-8-20-14)17(2)9-12-11(15(18)19)5-3-6-13(12)16/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyHAOSKLAMEXYUKC-UHFFFAOYSA-N
XLogP3.82
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic 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-[2-[1-(furan-2-yl)ethyl-methylamino]ethyl]benzoic acid
CID 104548988
3-[1-(furan-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65067582
3-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzoic acid
CID 136550259
3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
CID 113276532
2-chloro-N-[1-(furan-2-yl)ethyl]benzamide
CID 18116836
3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
1-(2-chlorophenyl)-3-[furan-2-ylmethyl(methyl)amino]propan-1-one
CID 55099156
1-(furan-2-yl)-N-methyl-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 73440653
N-[1-(furan-2-yl)ethyl]-N,4-dimethylpentanamide
CID 78853140
3-hydroxy-2-(2-hydroxypropyl)benzoic acid
CID 174903948
2-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylpropanamide
CID 77144367

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid (CID 138003731) is 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid is CC(c1ccco1)N(C)Cc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid?
The InChIKey is HAOSKLAMEXYUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-10(14-7-4-8-20-14)17(2)9-12-11(15(18)19)5-3-6-13(12)16/h3-8,10H,9H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid?
3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid has a molecular weight of 293.75 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[1-(furan-2-yl)ethyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 138003731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).