1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid

C11H21NO3 — CID 114989050

IUPAC1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NCCCO)(C(=O)O)CC1
InChIInChI=1S/C11H21NO3/c1-9-3-5-11(6-4-9,10(14)15)12-7-2-8-13/h9,12-13H,2-8H2,1H3,(H,14,15)
InChIKeyCCRWUMNZVRZIGJ-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.99
Rot. Bonds5

About 1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid

1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 114989050) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID114989050
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NCCCO)(C(=O)O)CC1
InChIInChI=1S/C11H21NO3/c1-9-3-5-11(6-4-9,10(14)15)12-7-2-8-13/h9,12-13H,2-8H2,1H3,(H,14,15)
InChIKeyCCRWUMNZVRZIGJ-UHFFFAOYSA-N
XLogP0.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.99
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

1-[2-(dimethylamino)ethylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61001659
1-(3-hydroxypropylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 114994024
1-[3-(dimethylamino)propylamino]cyclopropane-1-carboxylic acid
CID 114525928
1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 61190263
1-(cyclobutylamino)-4-methylcyclohexane-1-carboxylic acid
CID 82237604
1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
1-(3-ethoxypropylamino)cyclopentane-1-carboxylic acid
CID 71564982
1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid
CID 114990378
4-methyl-1-(propylsulfonylamino)cyclohexane-1-carboxylic acid
CID 43163311
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
3-methyl-1-(2-methylpropylamino)cyclopentane-1-carboxylic acid
CID 64516179
4-[[1-(aminomethyl)-3-methylcyclopentyl]amino]butan-1-ol
CID 106841329

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid (CID 114989050) is 1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NCCCO)(C(=O)O)CC1.
What is the InChIKey of 1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is CCRWUMNZVRZIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-9-3-5-11(6-4-9,10(14)15)12-7-2-8-13/h9,12-13H,2-8H2,1H3,(H,14,15).
What are the key properties of 1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid?
1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 215.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114989050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).