4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal

C14H18Cl2N2O — CID 143930191

IUPAC4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal
SMILESCN(C)CC/N=C(\CCC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O/c1-18(2)8-7-17-14(4-3-9-19)11-5-6-12(15)13(16)10-11/h5-6,9-10H,3-4,7-8H2,1-2H3/b17-14+
InChIKeyGIXKGFHIQQDXJK-SAPNQHFASA-N
MW301.22 g/mol
LogP3.32
Rot. Bonds7

About 4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal

4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal (PubChem CID 143930191) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal
PubChem CID143930191
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal
SMILESCN(C)CC/N=C(\CCC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O/c1-18(2)8-7-17-14(4-3-9-19)11-5-6-12(15)13(16)10-11/h5-6,9-10H,3-4,7-8H2,1-2H3/b17-14+
InChIKeyGIXKGFHIQQDXJK-SAPNQHFASA-N
XLogP3.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethylidene]hydroxylamine
CID 170431852
1-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]guanidine
CID 121224973
4-(3,4-dichlorophenyl)-N-[2-(dimethylamino)ethyl]-4-ethoxyiminobutanamide
CID 122625626
4-(3,4-dichlorophenyl)-N'-hydroxy-4-(methoxymethylimino)butanimidamide
CID 90975974
(1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one
CID 123450309
(E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enal
CID 51372688
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3,4-dichloro-N-ethylbenzamide
CID 54992752
N-[3-(3,4-dichlorophenyl)-3-methoxyiminopropyl]methanesulfonamide
CID 75083635
3,4-dichloro-N-[[1-(3,4-dichlorophenyl)-2-nitrosoethylidene]amino]benzamide
CID 91446441
3,4-dichloro-N-[3-[2-(dimethylamino)ethyldisulfanyl]propyl]benzamide
CID 154613272
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid
CID 14497460

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal?
The IUPAC name of 4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal (CID 143930191) is 4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal?
The canonical SMILES for 4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal is CN(C)CC/N=C(\CCC=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal?
The InChIKey is GIXKGFHIQQDXJK-SAPNQHFASA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c1-18(2)8-7-17-14(4-3-9-19)11-5-6-12(15)13(16)10-11/h5-6,9-10H,3-4,7-8H2,1-2H3/b17-14+.
What are the key properties of 4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal?
4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal has a molecular weight of 301.22 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-4-[2-(dimethylamino)ethylimino]butanal is sourced from PubChem (CID 143930191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).