4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C17H25NO3 — CID 79529930

IUPAC4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(CNCC2CCC(C(=O)O)CC2)cc(C)c1O
InChIInChI=1S/C17H25NO3/c1-11-7-14(8-12(2)16(11)19)10-18-9-13-3-5-15(6-4-13)17(20)21/h7-8,13,15,18-19H,3-6,9-10H2,1-2H3,(H,20,21)
InChIKeyMECNDSHXQOMKIY-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.99
Rot. Bonds5

About 4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79529930) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79529930
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(CNCC2CCC(C(=O)O)CC2)cc(C)c1O
InChIInChI=1S/C17H25NO3/c1-11-7-14(8-12(2)16(11)19)10-18-9-13-3-5-15(6-4-13)17(20)21/h7-8,13,15,18-19H,3-6,9-10H2,1-2H3,(H,20,21)
InChIKeyMECNDSHXQOMKIY-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 79529930) is 4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(CNCC2CCC(C(=O)O)CC2)cc(C)c1O.
What is the InChIKey of 4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MECNDSHXQOMKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-7-14(8-12(2)16(11)19)10-18-9-13-3-5-15(6-4-13)17(20)21/h7-8,13,15,18-19H,3-6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79529930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).