4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde

C14H19ClN2O — CID 86084616

IUPAC4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(CCCCl)CC2)cc1
InChIInChI=1S/C14H19ClN2O/c15-6-1-7-16-8-10-17(11-9-16)14-4-2-13(12-18)3-5-14/h2-5,12H,1,6-11H2
InChIKeyODQJYMTUCCQLTA-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.25
Rot. Bonds5

About 4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde

4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde (PubChem CID 86084616) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde
PubChem CID86084616
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(CCCCl)CC2)cc1
InChIInChI=1S/C14H19ClN2O/c15-6-1-7-16-8-10-17(11-9-16)14-4-2-13(12-18)3-5-14/h2-5,12H,1,6-11H2
InChIKeyODQJYMTUCCQLTA-UHFFFAOYSA-N
XLogP2.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-fluorophenyl)piperazin-1-yl]benzaldehyde
CID 28603665
3-[3-(4-phenylpiperazin-1-yl)propylamino]benzaldehyde
CID 90656691
1-(2-chloroethyl)-4-(4-chlorophenyl)piperazine;dihydrochloride
CID 11461707
4-(4-oxopiperidin-1-yl)benzaldehyde
CID 12717443
1-(4-benzylphenyl)-4-(2-chloroethyl)piperazine
CID 4741784
4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644
4-[4-[[2-[2-(aminomethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzaldehyde
CID 175246482
4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde
CID 91118740
3-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]propan-1-amine
CID 82346723
1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
CID 63392477
4-(4,4-diethylpiperidin-1-yl)benzaldehyde
CID 63158669
2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde
CID 57077889

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde (CID 86084616) is 4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde is O=Cc1ccc(N2CCN(CCCCl)CC2)cc1.
What is the InChIKey of 4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde?
The InChIKey is ODQJYMTUCCQLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c15-6-1-7-16-8-10-17(11-9-16)14-4-2-13(12-18)3-5-14/h2-5,12H,1,6-11H2.
What are the key properties of 4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde?
4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde has a molecular weight of 266.77 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 86084616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).