3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde

C15H21ClN2O — CID 81146170

IUPAC3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde
SMILESCC(C)CN1CCN(c2ccc(C=O)cc2Cl)CC1
InChIInChI=1S/C15H21ClN2O/c1-12(2)10-17-5-7-18(8-6-17)15-4-3-13(11-19)9-14(15)16/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyTXMLLQONOCLBER-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.93
Rot. Bonds4

About 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde

3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde (PubChem CID 81146170) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde
PubChem CID81146170
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde
SMILESCC(C)CN1CCN(c2ccc(C=O)cc2Cl)CC1
InChIInChI=1S/C15H21ClN2O/c1-12(2)10-17-5-7-18(8-6-17)15-4-3-13(11-19)9-14(15)16/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyTXMLLQONOCLBER-UHFFFAOYSA-N
XLogP2.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde (CID 81146170) is 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde is CC(C)CN1CCN(c2ccc(C=O)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde?
The InChIKey is TXMLLQONOCLBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-12(2)10-17-5-7-18(8-6-17)15-4-3-13(11-19)9-14(15)16/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde?
3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde has a molecular weight of 280.80 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 81146170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).