4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C17H33NO3 — CID 106499621

IUPAC4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCCCCC(C)(C)CNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C17H33NO3/c1-4-5-6-9-16(2,3)12-18-13-17(21)10-7-14(8-11-17)15(19)20/h14,18,21H,4-13H2,1-3H3,(H,19,20)
InChIKeyYQPVAFBMVGRHBH-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.19
Rot. Bonds9

About 4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499621) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499621
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCCCCC(C)(C)CNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C17H33NO3/c1-4-5-6-9-16(2,3)12-18-13-17(21)10-7-14(8-11-17)15(19)20/h14,18,21H,4-13H2,1-3H3,(H,19,20)
InChIKeyYQPVAFBMVGRHBH-UHFFFAOYSA-N
XLogP3.19
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106149108
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
4-hydroxy-4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106190822
4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499157
4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499287
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499888
4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid
CID 106036376
1-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclopentan-1-ol
CID 106146862
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765
4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106498919
4-hydroxy-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499741

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499621) is 4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is CCCCCC(C)(C)CNCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is YQPVAFBMVGRHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-4-5-6-9-16(2,3)12-18-13-17(21)10-7-14(8-11-17)15(19)20/h14,18,21H,4-13H2,1-3H3,(H,19,20).
What are the key properties of 4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 299.46 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).