2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid

C16H23NO2 — CID 103254565

IUPAC2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CC(C)CC(NCc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-11-7-12(2)9-14(8-11)17-10-13-5-3-4-6-15(13)16(18)19/h3-6,11-12,14,17H,7-10H2,1-2H3,(H,18,19)
InChIKeyHVMIZMGUOFRTOL-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.30
Rot. Bonds4

About 2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid

2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid (PubChem CID 103254565) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid
PubChem CID103254565
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CC(C)CC(NCc2ccccc2C(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-11-7-12(2)9-14(8-11)17-10-13-5-3-4-6-15(13)16(18)19/h3-6,11-12,14,17H,7-10H2,1-2H3,(H,18,19)
InChIKeyHVMIZMGUOFRTOL-UHFFFAOYSA-N
XLogP3.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252
2-[[(3,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103253362
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103251979
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
2-[(oxolan-3-ylamino)methyl]benzoic acid
CID 103258434
4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
CID 107453364
2-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467363
2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 104601603
2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile
CID 115768121
2-methyl-6-[[(3-methylcyclobutyl)amino]methyl]phenol
CID 115908013
2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
CID 106257588

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid (CID 103254565) is 2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid is CC1CC(C)CC(NCc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid?
The InChIKey is HVMIZMGUOFRTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-7-12(2)9-14(8-11)17-10-13-5-3-4-6-15(13)16(18)19/h3-6,11-12,14,17H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid?
2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 103254565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).