3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde

C13H18ClNOS — CID 112661331

IUPAC3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde
SMILESCCC(CSC)N(C)c1ccc(C=O)cc1Cl
InChIInChI=1S/C13H18ClNOS/c1-4-11(9-17-3)15(2)13-6-5-10(8-16)7-12(13)14/h5-8,11H,4,9H2,1-3H3
InChIKeyPAKPAJUHPYCTTD-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.73
Rot. Bonds6

About 3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde

3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde (PubChem CID 112661331) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde
PubChem CID112661331
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde
SMILESCCC(CSC)N(C)c1ccc(C=O)cc1Cl
InChIInChI=1S/C13H18ClNOS/c1-4-11(9-17-3)15(2)13-6-5-10(8-16)7-12(13)14/h5-8,11H,4,9H2,1-3H3
InChIKeyPAKPAJUHPYCTTD-UHFFFAOYSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112657239
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660567
3-chloro-4-[1-(2-chlorophenyl)ethyl-methylamino]benzaldehyde
CID 81145708
3-chloro-4-[1-(3-chlorophenyl)ethyl-methylamino]benzaldehyde
CID 81145827
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
CID 112661315
3-chloro-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzaldehyde
CID 81146289
3-chloro-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 104834825
4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde
CID 114843974
3-chloro-4-[2-methylpropyl(propan-2-yl)amino]benzaldehyde
CID 81145822
2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107085009
2-[(tert-butylamino)methyl]-3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115986284
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde?
The IUPAC name of 3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde (CID 112661331) is 3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde?
The canonical SMILES for 3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde is CCC(CSC)N(C)c1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde?
The InChIKey is PAKPAJUHPYCTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-4-11(9-17-3)15(2)13-6-5-10(8-16)7-12(13)14/h5-8,11H,4,9H2,1-3H3.
What are the key properties of 3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde?
3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde has a molecular weight of 271.81 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzaldehyde is sourced from PubChem (CID 112661331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).