5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one

C13H18ClNO2 — CID 115236229

IUPAC5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one
SMILESCOc1c(C)cc(Cl)cc1NCCCC(C)=O
InChIInChI=1S/C13H18ClNO2/c1-9-7-11(14)8-12(13(9)17-3)15-6-4-5-10(2)16/h7-8,15H,4-6H2,1-3H3
InChIKeyOQUPDXZMUGBFBR-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.44
Rot. Bonds6

About 5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one

5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one (PubChem CID 115236229) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one.

Molecular Properties

Compound Name5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one
PubChem CID115236229
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one
SMILESCOc1c(C)cc(Cl)cc1NCCCC(C)=O
InChIInChI=1S/C13H18ClNO2/c1-9-7-11(14)8-12(13(9)17-3)15-6-4-5-10(2)16/h7-8,15H,4-6H2,1-3H3
InChIKeyOQUPDXZMUGBFBR-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline
CID 115262707
5-(4-methoxy-2-methyl-5-propan-2-ylanilino)pentan-2-one
CID 115236206
N'-(5-chloro-2-methoxy-3-methylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199813
1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one
CID 115235019
methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 43377816
2-(2-methoxy-3,5-dimethylanilino)ethanol
CID 82491310
N-[(1-aminocyclopropyl)methyl]-5-chloro-2-methoxy-3-methylaniline
CID 115256387
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butanamide
CID 110782925
1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234732
N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
CID 115202326
5-(2-methyl-5-propan-2-ylanilino)pentan-2-one
CID 115236245
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one?
The IUPAC name of 5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one (CID 115236229) is 5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one.
What is the SMILES notation for 5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one?
The canonical SMILES for 5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one is COc1c(C)cc(Cl)cc1NCCCC(C)=O.
What is the InChIKey of 5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one?
The InChIKey is OQUPDXZMUGBFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9-7-11(14)8-12(13(9)17-3)15-6-4-5-10(2)16/h7-8,15H,4-6H2,1-3H3.
What are the key properties of 5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one?
5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one has a molecular weight of 255.75 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one is sourced from PubChem (CID 115236229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).