3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid

C16H23NO3 — CID 122031824

IUPAC3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
SMILESCC1(CNCc2cccc(C(=O)O)c2)CCCCC1O
InChIInChI=1S/C16H23NO3/c1-16(8-3-2-7-14(16)18)11-17-10-12-5-4-6-13(9-12)15(19)20/h4-6,9,14,17-18H,2-3,7-8,10-11H2,1H3,(H,19,20)
InChIKeyXHLOBBMEXFWEND-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.42
Rot. Bonds5

About 3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid

3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid (PubChem CID 122031824) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
PubChem CID122031824
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid
SMILESCC1(CNCc2cccc(C(=O)O)c2)CCCCC1O
InChIInChI=1S/C16H23NO3/c1-16(8-3-2-7-14(16)18)11-17-10-12-5-4-6-13(9-12)15(19)20/h4-6,9,14,17-18H,2-3,7-8,10-11H2,1H3,(H,19,20)
InChIKeyXHLOBBMEXFWEND-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

3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid
CID 122031736
3-[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122031882
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198
3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
3-[[[1-(4-methylphenyl)sulfanylcyclopentyl]methylamino]methyl]benzoic acid
CID 122031754
3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031530
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 115448296
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid (CID 122031824) is 3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid is CC1(CNCc2cccc(C(=O)O)c2)CCCCC1O.
What is the InChIKey of 3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid?
The InChIKey is XHLOBBMEXFWEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(8-3-2-7-14(16)18)11-17-10-12-5-4-6-13(9-12)15(19)20/h4-6,9,14,17-18H,2-3,7-8,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid?
3-[[(2-hydroxy-1-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-[[(2-hydroxy-1-methylcyclohexyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).