3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid

C16H22ClNO2 — CID 102669926

IUPAC3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CCC(N(C)Cc2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C16H22ClNO2/c1-11-3-7-14(8-4-11)18(2)10-13-6-5-12(16(19)20)9-15(13)17/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyABXNFSNAEQPCJN-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.05
Rot. Bonds4

About 3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid

3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid (PubChem CID 102669926) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
PubChem CID102669926
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CCC(N(C)Cc2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C16H22ClNO2/c1-11-3-7-14(8-4-11)18(2)10-13-6-5-12(16(19)20)9-15(13)17/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyABXNFSNAEQPCJN-UHFFFAOYSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
CID 102670020
3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 102669858
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid
CID 102670015
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid
CID 61437232
3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid
CID 55179695
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid (CID 102669926) is 3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid is CC1CCC(N(C)Cc2ccc(C(=O)O)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid?
The InChIKey is ABXNFSNAEQPCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-3-7-14(8-4-11)18(2)10-13-6-5-12(16(19)20)9-15(13)17/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid?
3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid has a molecular weight of 295.81 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 102669926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).