4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one

C13H18ClNO2 — CID 115235517

IUPAC4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
SMILESCOc1cc(C)c(Cl)cc1N(C)CCC(C)=O
InChIInChI=1S/C13H18ClNO2/c1-9-7-13(17-4)12(8-11(9)14)15(3)6-5-10(2)16/h7-8H,5-6H2,1-4H3
InChIKeyGDSUNGGZMDWNLO-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.07
Rot. Bonds5

About 4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one

4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one (PubChem CID 115235517) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
PubChem CID115235517
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
SMILESCOc1cc(C)c(Cl)cc1N(C)CCC(C)=O
InChIInChI=1S/C13H18ClNO2/c1-9-7-13(17-4)12(8-11(9)14)15(3)6-5-10(2)16/h7-8H,5-6H2,1-4H3
InChIKeyGDSUNGGZMDWNLO-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
CID 115235537
1-(5-chloro-2-methoxy-N,4-dimethylanilino)propan-2-one
CID 115234566
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800
N'-(5-chloro-2-methoxy-4-methylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 96674694
5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one
CID 115236337
(E)-4-(5-chloro-2-methoxy-N,4-dimethylanilino)but-2-enoic acid
CID 115236996
1-N-(5-chloro-2-methoxy-4-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196394
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
CID 83937456
3-N-(5-chloro-2-methoxy-4-methylphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119542
4-(2,4,6-trimethoxy-N-methylanilino)butan-2-one
CID 115235550
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
CID 115235659
N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115214731

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one?
The IUPAC name of 4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one (CID 115235517) is 4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one.
What is the SMILES notation for 4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one?
The canonical SMILES for 4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one is COc1cc(C)c(Cl)cc1N(C)CCC(C)=O.
What is the InChIKey of 4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one?
The InChIKey is GDSUNGGZMDWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9-7-13(17-4)12(8-11(9)14)15(3)6-5-10(2)16/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one?
4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one has a molecular weight of 255.75 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one is sourced from PubChem (CID 115235517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).