3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid

C19H16ClNO3 — CID 17212798

IUPAC3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNCc3ccccc3Cl)o2)c1
InChIInChI=1S/C19H16ClNO3/c20-17-7-2-1-4-15(17)11-21-12-16-8-9-18(24-16)13-5-3-6-14(10-13)19(22)23/h1-10,21H,11-12H2,(H,22,23)
InChIKeyFECWLWRASBWSPG-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.59
Rot. Bonds6

About 3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid

3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid (PubChem CID 17212798) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid
PubChem CID17212798
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNCc3ccccc3Cl)o2)c1
InChIInChI=1S/C19H16ClNO3/c20-17-7-2-1-4-15(17)11-21-12-16-8-9-18(24-16)13-5-3-6-14(10-13)19(22)23/h1-10,21H,11-12H2,(H,22,23)
InChIKeyFECWLWRASBWSPG-UHFFFAOYSA-N
XLogP4.59
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]methanamine
CID 4723648
methyl 4-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoate
CID 4724267
3-[5-(carboxymethyl)furan-2-yl]benzoic acid
CID 84756413
3-[5-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212837
3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212805
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-(2-chlorophenyl)methanamine
CID 4724269
3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212789
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
1-(2-chlorophenyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]methanamine;hydrochloride
CID 17332799
N-[(5-chlorofuran-2-yl)methyl]-1-(2-chlorophenyl)methanamine
CID 60658982
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-phenylmethanamine
CID 4723692
4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
CID 17212980

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid (CID 17212798) is 3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(CNCc3ccccc3Cl)o2)c1.
What is the InChIKey of 3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid?
The InChIKey is FECWLWRASBWSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c20-17-7-2-1-4-15(17)11-21-12-16-8-9-18(24-16)13-5-3-6-14(10-13)19(22)23/h1-10,21H,11-12H2,(H,22,23).
What are the key properties of 3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid?
3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid has a molecular weight of 341.79 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17212798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).