5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid

C14H14ClNO3 — CID 103232935

IUPAC5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCc2ccccc2Cl)cc1C(=O)O
InChIInChI=1S/C14H14ClNO3/c1-9-12(14(17)18)6-11(19-9)8-16-7-10-4-2-3-5-13(10)15/h2-6,16H,7-8H2,1H3,(H,17,18)
InChIKeyBYIQEGUNINKZAL-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.23
Rot. Bonds5

About 5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103232935) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103232935
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCc2ccccc2Cl)cc1C(=O)O
InChIInChI=1S/C14H14ClNO3/c1-9-12(14(17)18)6-11(19-9)8-16-7-10-4-2-3-5-13(10)15/h2-6,16H,7-8H2,1H3,(H,17,18)
InChIKeyBYIQEGUNINKZAL-UHFFFAOYSA-N
XLogP3.23
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
CID 103250015
5-[[(4-chlorothiophen-2-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 166260142
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid
CID 106896707
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
2-methyl-5-[[3-(2-methylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226401
5-[(3-chloro-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62503103
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206
3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid
CID 17212798

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 103232935) is 5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNCc2ccccc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is BYIQEGUNINKZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-9-12(14(17)18)6-11(19-9)8-16-7-10-4-2-3-5-13(10)15/h2-6,16H,7-8H2,1H3,(H,17,18).
What are the key properties of 5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 279.72 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103232935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).