3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde

C15H21ClN2O2 — CID 71425725

IUPAC3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
SMILESCN1CCN(CCCOc2ccc(C=O)cc2Cl)CC1
InChIInChI=1S/C15H21ClN2O2/c1-17-6-8-18(9-7-17)5-2-10-20-15-4-3-13(12-19)11-14(15)16/h3-4,11-12H,2,5-10H2,1H3
InChIKeyAKBLPAKXQFXCIJ-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.17
Rot. Bonds6

About 3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde

3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde (PubChem CID 71425725) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
PubChem CID71425725
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
SMILESCN1CCN(CCCOc2ccc(C=O)cc2Cl)CC1
InChIInChI=1S/C15H21ClN2O2/c1-17-6-8-18(9-7-17)5-2-10-20-15-4-3-13(12-19)11-14(15)16/h3-4,11-12H,2,5-10H2,1H3
InChIKeyAKBLPAKXQFXCIJ-UHFFFAOYSA-N
XLogP2.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 10496079
4-(2-bromoethoxy)-3-chlorobenzaldehyde
CID 71756025
1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 44828232
4-(10-bromodecoxy)-3-chlorobenzaldehyde
CID 134562516
3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
CID 115897536
4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 89241691
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999
3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde
CID 169132785
3-chloro-4-(3-morpholin-4-ylpropoxy)aniline
CID 123911683
2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
CID 11269144
4-but-2-enoxy-3-chlorobenzaldehyde
CID 76914545
4-[2-(4-bromophenoxy)ethoxy]-3-chlorobenzaldehyde
CID 63529195

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The IUPAC name of 3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde (CID 71425725) is 3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The canonical SMILES for 3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde is CN1CCN(CCCOc2ccc(C=O)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The InChIKey is AKBLPAKXQFXCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-17-6-8-18(9-7-17)5-2-10-20-15-4-3-13(12-19)11-14(15)16/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of 3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde has a molecular weight of 296.80 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde is sourced from PubChem (CID 71425725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).