4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid

C15H21NO4 — CID 65054526

IUPAC4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(CNC2CCC(C(=O)O)CC2)c1O
InChIInChI=1S/C15H21NO4/c1-20-13-4-2-3-11(14(13)17)9-16-12-7-5-10(6-8-12)15(18)19/h2-4,10,12,16-17H,5-9H2,1H3,(H,18,19)
InChIKeyUYSRBOMXUWXVDF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.13
Rot. Bonds5

About 4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 65054526) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID65054526
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cccc(CNC2CCC(C(=O)O)CC2)c1O
InChIInChI=1S/C15H21NO4/c1-20-13-4-2-3-11(14(13)17)9-16-12-7-5-10(6-8-12)15(18)19/h2-4,10,12,16-17H,5-9H2,1H3,(H,18,19)
InChIKeyUYSRBOMXUWXVDF-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol
CID 43615074
2-methoxy-6-[[(4-methylcycloheptyl)amino]methyl]phenol
CID 102795067
4-[(4-methoxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509661
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
4-[[2-(2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60809174
4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509709
4-[(2-cyclobutyloxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122031371
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
CID 43190971
3-[(2-hydroxy-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 65069892
4-[(2-cyclopentyloxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509881
4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509937
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid (CID 65054526) is 4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid is COc1cccc(CNC2CCC(C(=O)O)CC2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is UYSRBOMXUWXVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-20-13-4-2-3-11(14(13)17)9-16-12-7-5-10(6-8-12)15(18)19/h2-4,10,12,16-17H,5-9H2,1H3,(H,18,19).
What are the key properties of 4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65054526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).