4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one

C13H18ClNO2 — CID 115235659

IUPAC4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
SMILESCOc1cc(C)c(Cl)cc1CNCCC(C)=O
InChIInChI=1S/C13H18ClNO2/c1-9-6-13(17-3)11(7-12(9)14)8-15-5-4-10(2)16/h6-7,15H,4-5,8H2,1-3H3
InChIKeyWHGSGNKWDMZIFC-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.73
Rot. Bonds6

About 4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one

4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one (PubChem CID 115235659) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one.

Molecular Properties

Compound Name4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
PubChem CID115235659
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
SMILESCOc1cc(C)c(Cl)cc1CNCCC(C)=O
InChIInChI=1S/C13H18ClNO2/c1-9-6-13(17-3)11(7-12(9)14)8-15-5-4-10(2)16/h6-7,15H,4-5,8H2,1-3H3
InChIKeyWHGSGNKWDMZIFC-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.73
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

2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanol
CID 96660011
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
CID 115223946
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
CID 83937456
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine
CID 115263017
[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol
CID 115227920
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115139022
4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one
CID 115235940
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257865
methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
CID 98784589
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
CID 115235635
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one?
The IUPAC name of 4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one (CID 115235659) is 4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one.
What is the SMILES notation for 4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one?
The canonical SMILES for 4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one is COc1cc(C)c(Cl)cc1CNCCC(C)=O.
What is the InChIKey of 4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one?
The InChIKey is WHGSGNKWDMZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9-6-13(17-3)11(7-12(9)14)8-15-5-4-10(2)16/h6-7,15H,4-5,8H2,1-3H3.
What are the key properties of 4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one?
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one has a molecular weight of 255.74 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one is sourced from PubChem (CID 115235659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).