6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid

C17H19ClN2O2 — CID 167773616

IUPAC6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid
SMILESCCc1nc(CNCc2ccc(Cl)c(C)c2)ccc1C(=O)O
InChIInChI=1S/C17H19ClN2O2/c1-3-16-14(17(21)22)6-5-13(20-16)10-19-9-12-4-7-15(18)11(2)8-12/h4-8,19H,3,9-10H2,1-2H3,(H,21,22)
InChIKeyJQDLERMLMOFOGI-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.59
Rot. Bonds6

About 6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid

6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid (PubChem CID 167773616) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid
PubChem CID167773616
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid
SMILESCCc1nc(CNCc2ccc(Cl)c(C)c2)ccc1C(=O)O
InChIInChI=1S/C17H19ClN2O2/c1-3-16-14(17(21)22)6-5-13(20-16)10-19-9-12-4-7-15(18)11(2)8-12/h4-8,19H,3,9-10H2,1-2H3,(H,21,22)
InChIKeyJQDLERMLMOFOGI-UHFFFAOYSA-N
XLogP3.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933
(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120510685
2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid
CID 166274115
1-(3-chloro-4-methylphenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 106816664
2-chloro-N-[(4-chloro-3-methylphenyl)methyl]prop-2-en-1-amine
CID 103991295
1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea
CID 131998616
N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410258
2-ethyl-6-(4-ethylphenyl)pyridine-3-carboxylic acid
CID 116532989
1-chloro-4-ethyl-2-methylbenzene;ethane
CID 142121320
N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
CID 103991082
4-chloro-2-[(6-methyl-2-pyridinyl)methylamino]benzoic acid
CID 63081656
N-[(4-chloro-3-methylphenyl)methyl]-3-fluoropropan-1-amine
CID 103991396

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid (CID 167773616) is 6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid is CCc1nc(CNCc2ccc(Cl)c(C)c2)ccc1C(=O)O.
What is the InChIKey of 6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid?
The InChIKey is JQDLERMLMOFOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-3-16-14(17(21)22)6-5-13(20-16)10-19-9-12-4-7-15(18)11(2)8-12/h4-8,19H,3,9-10H2,1-2H3,(H,21,22).
What are the key properties of 6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid?
6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid has a molecular weight of 318.80 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid is sourced from PubChem (CID 167773616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).