4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one

C14H21NO3 — CID 115235537

IUPAC4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
SMILESCOc1cc(N(C)CCC(C)=O)c(OC)cc1C
InChIInChI=1S/C14H21NO3/c1-10-8-14(18-5)12(9-13(10)17-4)15(3)7-6-11(2)16/h8-9H,6-7H2,1-5H3
InChIKeyGBNOPWPETLRQRJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.43
Rot. Bonds6

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

4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one (PubChem CID 115235537) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one.

Molecular Properties

Compound Name4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
PubChem CID115235537
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
SMILESCOc1cc(N(C)CCC(C)=O)c(OC)cc1C
InChIInChI=1S/C14H21NO3/c1-10-8-14(18-5)12(9-13(10)17-4)15(3)7-6-11(2)16/h8-9H,6-7H2,1-5H3
InChIKeyGBNOPWPETLRQRJ-UHFFFAOYSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
CID 115235517
5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one
CID 115236337
N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115214731
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-1-ol
CID 115217502
4-(2,4,6-trimethoxy-N-methylanilino)butan-2-one
CID 115235550
2-(4-methoxy-N,2,5-trimethylanilino)ethanol
CID 115216098
5-(4-methoxy-N,2,3,6-tetramethylanilino)pentan-2-one
CID 115236416
N-(4,5-dimethoxy-2-methylphenyl)-N-methylacetamide
CID 115191032
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
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-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
CID 115214735

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one?
The IUPAC name of 4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one (CID 115235537) is 4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one.
What is the SMILES notation for 4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one?
The canonical SMILES for 4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one is COc1cc(N(C)CCC(C)=O)c(OC)cc1C.
What is the InChIKey of 4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one?
The InChIKey is GBNOPWPETLRQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-8-14(18-5)12(9-13(10)17-4)15(3)7-6-11(2)16/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one?
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one has a molecular weight of 251.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one is sourced from PubChem (CID 115235537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).