4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid

C11H21NO3 — CID 105468801

IUPAC4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
SMILESCCCNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C11H21NO3/c1-2-7-12-8-11(15)5-3-9(4-6-11)10(13)14/h9,12,15H,2-8H2,1H3,(H,13,14)
InChIKeyUZKBZSRTLIDVCZ-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.99
Rot. Bonds5

About 4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid

4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid (PubChem CID 105468801) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
PubChem CID105468801
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
SMILESCCCNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C11H21NO3/c1-2-7-12-8-11(15)5-3-9(4-6-11)10(13)14/h9,12,15H,2-8H2,1H3,(H,13,14)
InChIKeyUZKBZSRTLIDVCZ-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

4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499287
4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499157
4-methyl-1-(propylaminomethyl)cyclohexan-1-ol
CID 62775285
4-hydroxy-4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499376
4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid
CID 106036376
4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499621
4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499734
4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106149108
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
4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498315
4-hydroxy-4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106190822

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid (CID 105468801) is 4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid is CCCNCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid?
The InChIKey is UZKBZSRTLIDVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-2-7-12-8-11(15)5-3-9(4-6-11)10(13)14/h9,12,15H,2-8H2,1H3,(H,13,14).
What are the key properties of 4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid?
4-hydroxy-4-(propylaminomethyl)cyclohexane-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 4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 105468801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).