4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid

C15H21NO4 — CID 106499024

IUPAC4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(NCC2(O)CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H21NO4/c1-20-13-4-2-12(3-5-13)16-10-15(19)8-6-11(7-9-15)14(17)18/h2-5,11,16,19H,6-10H2,1H3,(H,17,18)
InChIKeyTVCQCNCOZZFFCC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.11
Rot. Bonds5

About 4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499024) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106499024
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(NCC2(O)CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H21NO4/c1-20-13-4-2-12(3-5-13)16-10-15(19)8-6-11(7-9-15)14(17)18/h2-5,11,16,19H,6-10H2,1H3,(H,17,18)
InChIKeyTVCQCNCOZZFFCC-UHFFFAOYSA-N
XLogP2.11
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499815
3-[(4-methoxyanilino)methyl]pyrrolidin-3-ol
CID 105479226
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxybenzamide
CID 65119825
4-[(5-bromo-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499151
4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid
CID 106497411
4-[(2-chloro-4-iodoanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 107607106
1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122079306
1-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43440705
1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol
CID 60896943
4-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 60810220
4-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672169
1-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 99975814

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid (CID 106499024) is 4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid is COc1ccc(NCC2(O)CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is TVCQCNCOZZFFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-20-13-4-2-12(3-5-13)16-10-15(19)8-6-11(7-9-15)14(17)18/h2-5,11,16,19H,6-10H2,1H3,(H,17,18).
What are the key properties of 4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(4-methoxyanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).