3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde

C16H15Cl2NO — CID 81145827

IUPAC3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde
SMILESCC(c1cccc(Cl)c1)N(C)c1ccc(C=O)cc1Cl
InChIInChI=1S/C16H15Cl2NO/c1-11(13-4-3-5-14(17)9-13)19(2)16-7-6-12(10-20)8-15(16)18/h3-11H,1-2H3
InChIKeyJBKNHACLOLRPOZ-UHFFFAOYSA-N
MW308.21 g/mol
LogP5.00
Rot. Bonds4

About 3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde

3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde (PubChem CID 81145827) has the molecular formula C16H15Cl2NO and a molecular weight of 308.21 g/mol. Its IUPAC name is 3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde
PubChem CID81145827
Molecular FormulaC16H15Cl2NO
Molecular Weight308.21 g/mol
Exact Mass307.05
IUPAC Name3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde
SMILESCC(c1cccc(Cl)c1)N(C)c1ccc(C=O)cc1Cl
InChIInChI=1S/C16H15Cl2NO/c1-11(13-4-3-5-14(17)9-13)19(2)16-7-6-12(10-20)8-15(16)18/h3-11H,1-2H3
InChIKeyJBKNHACLOLRPOZ-UHFFFAOYSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.21
LogP ≤ 55.00
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

3-chloro-4-[1-(2-chlorophenyl)ethyl-methylamino]benzaldehyde
CID 81145708
2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzaldehyde
CID 63536493
4-(aminomethyl)-2-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
CID 63087520
2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
CID 55187118
1-N-[1-(3-chlorophenyl)ethyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 62980389
3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde
CID 112661331
(1R)-1-[2-[1-(3-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78941110
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
CID 62979618
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzamide
CID 62979796
3-chloro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzaldehyde
CID 81146289
4-chloro-6-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80725929
2-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorobenzonitrile
CID 63668363

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde?
The IUPAC name of 3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde (CID 81145827) is 3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde?
The canonical SMILES for 3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde is CC(c1cccc(Cl)c1)N(C)c1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde?
The InChIKey is JBKNHACLOLRPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO/c1-11(13-4-3-5-14(17)9-13)19(2)16-7-6-12(10-20)8-15(16)18/h3-11H,1-2H3.
What are the key properties of 3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde?
3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde has a molecular weight of 308.21 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde is sourced from PubChem (CID 81145827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).