4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C13H26N2O3 — CID 106499668

IUPAC4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(CN(C)C)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C13H26N2O3/c1-10(8-15(2)3)14-9-13(18)6-4-11(5-7-13)12(16)17/h10-11,14,18H,4-9H2,1-3H3,(H,16,17)
InChIKeyXDLIAGQJXJSCSL-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.53
Rot. Bonds6

About 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499668) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499668
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(CN(C)C)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C13H26N2O3/c1-10(8-15(2)3)14-9-13(18)6-4-11(5-7-13)12(16)17/h10-11,14,18H,4-9H2,1-3H3,(H,16,17)
InChIKeyXDLIAGQJXJSCSL-UHFFFAOYSA-N
XLogP0.53
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499264
4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106498919
4-hydroxy-4-[(4-methoxybutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499519
4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499295
4-[[[1-(diethylamino)-1-oxopropan-2-yl]amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499719
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-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498497
4-hydroxy-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499600
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498851
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-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499668) is 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CC(CN(C)C)NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is XDLIAGQJXJSCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-10(8-15(2)3)14-9-13(18)6-4-11(5-7-13)12(16)17/h10-11,14,18H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 258.36 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).