2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid

C20H23NO3 — CID 110097453

IUPAC2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN[C@H]2CCCC[C@@H]2O)cc1
InChIInChI=1S/C20H23NO3/c22-19-8-4-3-7-18(19)21-13-14-9-11-15(12-10-14)16-5-1-2-6-17(16)20(23)24/h1-2,5-6,9-12,18-19,21-22H,3-4,7-8,13H2,(H,23,24)/t18-,19-/m0/s1
InChIKeyZLLJRXZHKMEIBC-OALUTQOASA-N
MW325.41 g/mol
LogP3.44
Rot. Bonds5

About 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid

2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid (PubChem CID 110097453) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid
PubChem CID110097453
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN[C@H]2CCCC[C@@H]2O)cc1
InChIInChI=1S/C20H23NO3/c22-19-8-4-3-7-18(19)21-13-14-9-11-15(12-10-14)16-5-1-2-6-17(16)20(23)24/h1-2,5-6,9-12,18-19,21-22H,3-4,7-8,13H2,(H,23,24)/t18-,19-/m0/s1
InChIKeyZLLJRXZHKMEIBC-OALUTQOASA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
2-[(4-methylphenyl)methylamino]cyclohexan-1-ol
CID 60714627
trans-(1R,2R)-1-N,2-N-bis[(4-phenylphenyl)methyl]cyclohexane-1,2-diamine
CID 122225965
(2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol
CID 11610127
2-[(4-ethylphenyl)methylamino]cyclohexan-1-ol
CID 60612614
5-[[(2-hydroxycyclohexyl)amino]methyl]furan-2-carboxylic acid
CID 63317622
2-[(4-chlorophenyl)methylamino]cycloheptan-1-ol
CID 60901146
2-[(4-piperidin-1-ylphenyl)methylamino]cyclohexan-1-ol
CID 60612219
2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415090
2-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415091
1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 71501767

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid (CID 110097453) is 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN[C@H]2CCCC[C@@H]2O)cc1.
What is the InChIKey of 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is ZLLJRXZHKMEIBC-OALUTQOASA-N. The full InChI is InChI=1S/C20H23NO3/c22-19-8-4-3-7-18(19)21-13-14-9-11-15(12-10-14)16-5-1-2-6-17(16)20(23)24/h1-2,5-6,9-12,18-19,21-22H,3-4,7-8,13H2,(H,23,24)/t18-,19-/m0/s1.
What are the key properties of 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid?
2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 110097453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).