4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid

C17H25NO3 — CID 106499600

IUPAC4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1[C@H](C)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C17H25NO3/c1-12-5-3-4-6-15(12)13(2)18-11-17(21)9-7-14(8-10-17)16(19)20/h3-6,13-14,18,21H,7-11H2,1-2H3,(H,19,20)/t13-,14?,17?/m0/s1
InChIKeyUBUQXALGVJGSMO-CBCUQQMYSA-N
MW291.39 g/mol
LogP2.65
Rot. Bonds5

About 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499600) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106499600
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1[C@H](C)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C17H25NO3/c1-12-5-3-4-6-15(12)13(2)18-11-17(21)9-7-14(8-10-17)16(19)20/h3-6,13-14,18,21H,7-11H2,1-2H3,(H,19,20)/t13-,14?,17?/m0/s1
InChIKeyUBUQXALGVJGSMO-CBCUQQMYSA-N
XLogP2.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic 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

3-methyl-1-[[1-(2-methylphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 65116779
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499581
4-[(2-fluoro-6-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499820
3-[1-(2-methylphenyl)ethylamino]propanoic acid
CID 43087225
4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499519
4-ethyl-1-[[1-(2-fluorophenyl)ethylamino]methyl]cyclohexan-1-ol
CID 65116270
1-[[1-(2-bromophenyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol
CID 65116278
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499668
3-[[(1R)-1-(2-methylphenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 104881612
cis-(1S,3R)-3-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124552970
4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499023
ethyl 4-hydroxy-4-[(1-thiophen-2-ylethylamino)methyl]cyclohexane-1-carboxylate
CID 106499131

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 106499600) is 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccccc1[C@H](C)NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UBUQXALGVJGSMO-CBCUQQMYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-5-3-4-6-15(12)13(2)18-11-17(21)9-7-14(8-10-17)16(19)20/h3-6,13-14,18,21H,7-11H2,1-2H3,(H,19,20)/t13-,14?,17?/m0/s1.
What are the key properties of 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).