4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C16H23NO3 — CID 106499162

IUPAC4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(CNCC2(O)CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H23NO3/c1-12-3-2-4-13(9-12)10-17-11-16(20)7-5-14(6-8-16)15(18)19/h2-4,9,14,17,20H,5-8,10-11H2,1H3,(H,18,19)
InChIKeyYQQRBUWEQZFEAH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.09
Rot. Bonds5

About 4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499162) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106499162
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(CNCC2(O)CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H23NO3/c1-12-3-2-4-13(9-12)10-17-11-16(20)7-5-14(6-8-16)15(18)19/h2-4,9,14,17,20H,5-8,10-11H2,1H3,(H,18,19)
InChIKeyYQQRBUWEQZFEAH-UHFFFAOYSA-N
XLogP2.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-chlorophenyl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499358
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
4-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499063
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499611
4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499023
4-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499175
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-(3-methylphenyl)propanamide
CID 65119986
1-[(3-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096961
1-[(benzylamino)methyl]-4-ethylcyclohexan-1-ol
CID 62772640
4-hydroxy-4-[(1,2-oxazol-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499638
1-N,1-N'-bis[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975048

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 106499162) is 4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is Cc1cccc(CNCC2(O)CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YQQRBUWEQZFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-3-2-4-13(9-12)10-17-11-16(20)7-5-14(6-8-16)15(18)19/h2-4,9,14,17,20H,5-8,10-11H2,1H3,(H,18,19).
What are the key properties of 4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).