4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde

C12H22N2O — CID 758116

IUPAC4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde
SMILESC[C@H]1CCC[C@H](N2CCN(C=O)CC2)C1
InChIInChI=1S/C12H22N2O/c1-11-3-2-4-12(9-11)14-7-5-13(10-15)6-8-14/h10-12H,2-9H2,1H3/t11-,12-/m0/s1
InChIKeyNZYWGSAPGWWQQO-RYUDHWBXSA-N
MW210.32 g/mol
LogP1.34
Rot. Bonds2

About 4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde

4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde (PubChem CID 758116) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde
PubChem CID758116
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde
SMILESC[C@H]1CCC[C@H](N2CCN(C=O)CC2)C1
InChIInChI=1S/C12H22N2O/c1-11-3-2-4-12(9-11)14-7-5-13(10-15)6-8-14/h10-12H,2-9H2,1H3/t11-,12-/m0/s1
InChIKeyNZYWGSAPGWWQQO-RYUDHWBXSA-N
XLogP1.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 7047259
ethane;1-(3-methylcyclohexyl)pyrrolidine
CID 144810931
1-ethylsulfonyl-4-(3-methylcyclohexyl)piperazine
CID 2900133
1-ethyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784147
1-ethyl-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 784145
4-[(1R,3S)-3-methylcyclohexyl]morpholine
CID 31196445
1-(3,7-dimethylcyclooctyl)piperidine
CID 167208270
4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde
CID 6938555
1-[(1S,3R)-3-methylcyclohexyl]piperidine-4-carboxamide
CID 26458332
ethane;7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 142534546
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492
2-[4-[1-(3-methylcyclohexyl)piperidin-4-yl]piperazin-1-yl]ethanol
CID 3708932

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde (CID 758116) is 4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde is C[C@H]1CCC[C@H](N2CCN(C=O)CC2)C1.
What is the InChIKey of 4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde?
The InChIKey is NZYWGSAPGWWQQO-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H22N2O/c1-11-3-2-4-12(9-11)14-7-5-13(10-15)6-8-14/h10-12H,2-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of 4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde?
4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde has a molecular weight of 210.32 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-methylcyclohexyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 758116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).