4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid

C20H23NO3 — CID 122032866

IUPAC4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCC(O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H23NO3/c22-19(23)16-8-6-15(7-9-16)14-21-18-10-12-20(24,13-11-18)17-4-2-1-3-5-17/h1-9,18,21,24H,10-14H2,(H,22,23)
InChIKeyKVTNRRRHYDDQIU-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.30
Rot. Bonds5

About 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid

4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid (PubChem CID 122032866) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid
PubChem CID122032866
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCC(O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H23NO3/c22-19(23)16-8-6-15(7-9-16)14-21-18-10-12-20(24,13-11-18)17-4-2-1-3-5-17/h1-9,18,21,24H,10-14H2,(H,22,23)
InChIKeyKVTNRRRHYDDQIU-UHFFFAOYSA-N
XLogP3.30
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
4-[(spiro[3.5]nonan-2-ylamino)methyl]benzoic acid
CID 122124229
benzyl 4-[(cyclopropylamino)methyl]benzoate
CID 138498071
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 65347580
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid (CID 122032866) is 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC2CCC(O)(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid?
The InChIKey is KVTNRRRHYDDQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c22-19(23)16-8-6-15(7-9-16)14-21-18-10-12-20(24,13-11-18)17-4-2-1-3-5-17/h1-9,18,21,24H,10-14H2,(H,22,23).
What are the key properties of 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid?
4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-hydroxy-4-phenylcyclohexyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122032866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).