1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde

C15H27NO2 — CID 114681869

IUPAC1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)(CN2CCC(O)C(C)C2)C1
InChIInChI=1S/C15H27NO2/c1-12-4-3-6-15(8-12,11-17)10-16-7-5-14(18)13(2)9-16/h11-14,18H,3-10H2,1-2H3
InChIKeyQGCGUGLEEWGGQF-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.08
Rot. Bonds3

About 1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde

1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde (PubChem CID 114681869) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
PubChem CID114681869
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)(CN2CCC(O)C(C)C2)C1
InChIInChI=1S/C15H27NO2/c1-12-4-3-6-15(8-12,11-17)10-16-7-5-14(18)13(2)9-16/h11-14,18H,3-10H2,1-2H3
InChIKeyQGCGUGLEEWGGQF-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.08
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-chloroethyl)-3-methylcyclohexane-1-carbaldehyde
CID 130704241
3-methyl-1-[[1-(methylaminomethyl)cyclopentyl]methyl]piperidin-4-ol
CID 114682011
1-[[1-(ethylaminomethyl)-4-methylcyclohexyl]methyl]-3-methylpiperidin-4-ol
CID 114682040
3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde
CID 131142601
1-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptane-1-carbaldehyde
CID 112628845
(3S,4R)-1-ethyl-3-methylpiperidin-4-ol
CID 143448112
1-(pyrrolidin-1-ylmethyl)cyclobutane-1-carbaldehyde
CID 143181443
3-methyl-1-(2-piperidin-1-ylethyl)piperidin-4-ol
CID 114502746
1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
CID 66377530
6-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-2,2-dimethylcyclohexan-1-one
CID 114681871
1-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carbaldehyde
CID 114800018
2-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]acetic acid
CID 129381021

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde (CID 114681869) is 1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde is CC1CCCC(C=O)(CN2CCC(O)C(C)C2)C1.
What is the InChIKey of 1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde?
The InChIKey is QGCGUGLEEWGGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12-4-3-6-15(8-12,11-17)10-16-7-5-14(18)13(2)9-16/h11-14,18H,3-10H2,1-2H3.
What are the key properties of 1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde?
1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde has a molecular weight of 253.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 114681869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).