1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde

C13H25NO2 — CID 104554521

IUPAC1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde
SMILESCC1CCC(C=O)(CN(C)C(C)CO)CC1
InChIInChI=1S/C13H25NO2/c1-11-4-6-13(10-16,7-5-11)9-14(3)12(2)8-15/h10-12,15H,4-9H2,1-3H3
InChIKeyMMLGFGSROUFFLP-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.69
Rot. Bonds5

About 1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde

1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde (PubChem CID 104554521) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde
PubChem CID104554521
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde
SMILESCC1CCC(C=O)(CN(C)C(C)CO)CC1
InChIInChI=1S/C13H25NO2/c1-11-4-6-13(10-16,7-5-11)9-14(3)12(2)8-15/h10-12,15H,4-9H2,1-3H3
InChIKeyMMLGFGSROUFFLP-UHFFFAOYSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxypropyl)-4-methylcyclohexane-1-carbaldehyde
CID 130630803
3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde
CID 112664595
1-[[methyl(propan-2-yl)amino]methyl]cyclopentane-1-carbaldehyde
CID 62277518
4-methyl-1-[[methyl(2-methylsulfonylethyl)amino]methyl]cyclohexane-1-carbaldehyde
CID 79858374
1-(2-hydroxyethyl)-3-methylcyclopentane-1-carbaldehyde
CID 131143277
4-methyl-1-(3-methylbut-2-enyl)cyclohexane-1-carbaldehyde
CID 130743601
4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498851
1-[[methyl-(4-methylcyclohexyl)amino]methyl]cyclopentane-1-carbaldehyde
CID 62275706
4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde
CID 62392151
1-[[cyclopropyl(2-methylpropyl)amino]methyl]cyclopentane-1-carbaldehyde
CID 62276800
2-[[4-(hydroxymethyl)oxan-4-yl]methyl-methylamino]propan-1-ol
CID 104554785
1-[[2-hydroxypropyl(methyl)amino]methyl]cyclohexane-1-carbaldehyde
CID 62336784

Frequently Asked Questions

What is the IUPAC name of 1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde (CID 104554521) is 1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde is CC1CCC(C=O)(CN(C)C(C)CO)CC1.
What is the InChIKey of 1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde?
The InChIKey is MMLGFGSROUFFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11-4-6-13(10-16,7-5-11)9-14(3)12(2)8-15/h10-12,15H,4-9H2,1-3H3.
What are the key properties of 1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde?
1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde has a molecular weight of 227.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-4-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 104554521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).