[3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol

C17H31N3O — CID 111757457

IUPAC[3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol
SMILESCC1CC(C)(C)CC(CO)(NCCCc2cnn(C)c2)C1
InChIInChI=1S/C17H31N3O/c1-14-8-16(2,3)12-17(9-14,13-21)18-7-5-6-15-10-19-20(4)11-15/h10-11,14,18,21H,5-9,12-13H2,1-4H3
InChIKeyHXOFSWSLFPVNPX-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.52
Rot. Bonds6

About [3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol

[3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol (PubChem CID 111757457) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is [3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol.

Molecular Properties

Compound Name[3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol
PubChem CID111757457
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name[3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol
SMILESCC1CC(C)(C)CC(CO)(NCCCc2cnn(C)c2)C1
InChIInChI=1S/C17H31N3O/c1-14-8-16(2,3)12-17(9-14,13-21)18-7-5-6-15-10-19-20(4)11-15/h10-11,14,18,21H,5-9,12-13H2,1-4H3
InChIKeyHXOFSWSLFPVNPX-UHFFFAOYSA-N
XLogP2.52
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]propan-1-ol
CID 97022779
3,3,5-trimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 112730162
1-(chloromethyl)-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 103015202
3-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]cyclopentan-1-amine
CID 115653177
3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 96567138
3-[[1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]-N-methylpropanamide
CID 111757470
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111505787
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
N-[1-(1-methylcyclopropyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 115716332
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentan-1-ol
CID 103006291
N-[3-(1-methylpyrazol-4-yl)propyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119770919
3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine
CID 115887397

Frequently Asked Questions

What is the IUPAC name of [3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol?
The IUPAC name of [3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol (CID 111757457) is [3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol.
What is the SMILES notation for [3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol?
The canonical SMILES for [3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol is CC1CC(C)(C)CC(CO)(NCCCc2cnn(C)c2)C1.
What is the InChIKey of [3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol?
The InChIKey is HXOFSWSLFPVNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-14-8-16(2,3)12-17(9-14,13-21)18-7-5-6-15-10-19-20(4)11-15/h10-11,14,18,21H,5-9,12-13H2,1-4H3.
What are the key properties of [3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol?
[3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol has a molecular weight of 293.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,5-trimethyl-1-[3-(1-methylpyrazol-4-yl)propylamino]cyclohexyl]methanol is sourced from PubChem (CID 111757457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).