3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid

C16H23NO3 — CID 103253182

IUPAC3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
SMILESCC1CCC(O)(CNCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H23NO3/c1-12-5-7-16(20,8-6-12)11-17-10-13-3-2-4-14(9-13)15(18)19/h2-4,9,12,17,20H,5-8,10-11H2,1H3,(H,18,19)
InChIKeyVMGIORIBHNRDKE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.42
Rot. Bonds5

About 3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid

3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid (PubChem CID 103253182) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
PubChem CID103253182
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
SMILESCC1CCC(O)(CNCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H23NO3/c1-12-5-7-16(20,8-6-12)11-17-10-13-3-2-4-14(9-13)15(18)19/h2-4,9,12,17,20H,5-8,10-11H2,1H3,(H,18,19)
InChIKeyVMGIORIBHNRDKE-UHFFFAOYSA-N
XLogP2.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499162
3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031824
3-[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methyl]benzoic acid
CID 122032454
4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499358
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-(methylsulfanylmethyl)benzamide
CID 65120362
3-[[(2,3-dimethylcyclohexyl)methylamino]methyl]benzoic acid
CID 122033784
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122030975
N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide
CID 77056880
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid (CID 103253182) is 3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid is CC1CCC(O)(CNCc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid?
The InChIKey is VMGIORIBHNRDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-5-7-16(20,8-6-12)11-17-10-13-3-2-4-14(9-13)15(18)19/h2-4,9,12,17,20H,5-8,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid?
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 103253182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).