2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid

C16H23NO2 — CID 103251979

IUPAC2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CCC(NCc2ccccc2C(=O)O)C(C)C1
InChIInChI=1S/C16H23NO2/c1-11-7-8-15(12(2)9-11)17-10-13-5-3-4-6-14(13)16(18)19/h3-6,11-12,15,17H,7-10H2,1-2H3,(H,18,19)
InChIKeyCHBRYFLPZDRPMA-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.30
Rot. Bonds4

About 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid

2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid (PubChem CID 103251979) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid
PubChem CID103251979
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid
SMILESCC1CCC(NCc2ccccc2C(=O)O)C(C)C1
InChIInChI=1S/C16H23NO2/c1-11-7-8-15(12(2)9-11)17-10-13-5-3-4-6-14(13)16(18)19/h3-6,11-12,15,17H,7-10H2,1-2H3,(H,18,19)
InChIKeyCHBRYFLPZDRPMA-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

methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate
CID 63995434
N-[2-[[(2,4-dimethylcyclohexyl)amino]methyl]phenyl]acetamide
CID 66418273
2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103254565
2-[[(3,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103253362
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252
5-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103251961
6-[[(2,4-dimethylcyclohexyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904706
5-[[(2,4-dimethylcyclohexyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631212
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 112579046
2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 104601603

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid (CID 103251979) is 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid is CC1CCC(NCc2ccccc2C(=O)O)C(C)C1.
What is the InChIKey of 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid?
The InChIKey is CHBRYFLPZDRPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-7-8-15(12(2)9-11)17-10-13-5-3-4-6-14(13)16(18)19/h3-6,11-12,15,17H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid?
2-[[(2,4-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-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 103251979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).