4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid

C15H30N2O3 — CID 106036376

IUPAC4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(C)CCCNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H30N2O3/c1-12(2)17(3)10-4-9-16-11-15(20)7-5-13(6-8-15)14(18)19/h12-13,16,20H,4-11H2,1-3H3,(H,18,19)
InChIKeyRKLGLYRESKRBES-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.31
Rot. Bonds8

About 4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106036376) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106036376
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(C)CCCNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H30N2O3/c1-12(2)17(3)10-4-9-16-11-15(20)7-5-13(6-8-15)14(18)19/h12-13,16,20H,4-11H2,1-3H3,(H,18,19)
InChIKeyRKLGLYRESKRBES-UHFFFAOYSA-N
XLogP1.31
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499376
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
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
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499668
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-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499264
4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498851
4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106149108
4-hydroxy-4-[(3-pyrazol-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499734
ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate
CID 107853714

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid (CID 106036376) is 4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid is CC(C)N(C)CCCNCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RKLGLYRESKRBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-12(2)17(3)10-4-9-16-11-15(20)7-5-13(6-8-15)14(18)19/h12-13,16,20H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 286.42 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106036376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).