4-tert-butylpiperazine-2-carbaldehyde

C9H18N2O — CID 90933726

IUPAC4-tert-butylpiperazine-2-carbaldehyde
SMILESCC(C)(C)N1CCNC(C=O)C1
InChIInChI=1S/C9H18N2O/c1-9(2,3)11-5-4-10-8(6-11)7-12/h7-8,10H,4-6H2,1-3H3
InChIKeyQXGRYTYUPVDWRX-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.26
Rot. Bonds1

About 4-tert-butylpiperazine-2-carbaldehyde

4-tert-butylpiperazine-2-carbaldehyde (PubChem CID 90933726) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-tert-butylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-tert-butylpiperazine-2-carbaldehyde
PubChem CID90933726
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name4-tert-butylpiperazine-2-carbaldehyde
SMILESCC(C)(C)N1CCNC(C=O)C1
InChIInChI=1S/C9H18N2O/c1-9(2,3)11-5-4-10-8(6-11)7-12/h7-8,10H,4-6H2,1-3H3
InChIKeyQXGRYTYUPVDWRX-UHFFFAOYSA-N
XLogP0.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.26
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-Fluoroethyl)piperazine-2-carbaldehyde
CID 174440577
5,5-Dimethyl-1-(trifluoromethyl)piperazine-2-carbaldehyde
CID 174576382
N-tert-butyl-1-formylpiperazine-2-carboxamide
CID 101701686
1-Tert-butylpiperazine-2-carboxamide
CID 10313426
Piperazine-2-carbaldehyde
CID 17915568
2-(1-Propylpiperazin-2-yl)propanal
CID 19031196
2-Piperazin-1-ylpropanal
CID 19608631
1-(4-Aminobutyl)-2-(2-aminoethyl)piperazine-2-carbaldehyde
CID 21715464
2-Methyl-4-phosphanylpiperazine-2-carbaldehyde
CID 22957210
1,4-Diethylpiperazine-2-carbaldehyde
CID 45099558
3-Piperazin-1-ylbutanal
CID 53682087
2-(1-Propylpiperazin-2-yl)acetaldehyde
CID 53697605

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylpiperazine-2-carbaldehyde?
The IUPAC name of 4-tert-butylpiperazine-2-carbaldehyde (CID 90933726) is 4-tert-butylpiperazine-2-carbaldehyde.
What is the SMILES notation for 4-tert-butylpiperazine-2-carbaldehyde?
The canonical SMILES for 4-tert-butylpiperazine-2-carbaldehyde is CC(C)(C)N1CCNC(C=O)C1.
What is the InChIKey of 4-tert-butylpiperazine-2-carbaldehyde?
The InChIKey is QXGRYTYUPVDWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-9(2,3)11-5-4-10-8(6-11)7-12/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 4-tert-butylpiperazine-2-carbaldehyde?
4-tert-butylpiperazine-2-carbaldehyde has a molecular weight of 170.26 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylpiperazine-2-carbaldehyde is sourced from PubChem (CID 90933726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).