1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one

C14H20ClNO2 — CID 116923895

IUPAC1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one
SMILESCCC(CNC)C(=O)c1cc(Cl)c(OC)cc1C
InChIInChI=1S/C14H20ClNO2/c1-5-10(8-16-3)14(17)11-7-12(15)13(18-4)6-9(11)2/h6-7,10,16H,5,8H2,1-4H3
InChIKeyBUFPQNGQOUUJGF-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.09
Rot. Bonds6

About 1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one

1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one (PubChem CID 116923895) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one.

Molecular Properties

Compound Name1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one
PubChem CID116923895
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one
SMILESCCC(CNC)C(=O)c1cc(Cl)c(OC)cc1C
InChIInChI=1S/C14H20ClNO2/c1-5-10(8-16-3)14(17)11-7-12(15)13(18-4)6-9(11)2/h6-7,10,16H,5,8H2,1-4H3
InChIKeyBUFPQNGQOUUJGF-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-4-ethoxy-2-methylphenyl)-2-(methylamino)butan-1-one
CID 112512970
2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 116923405
2-(5-chloro-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
1-(4-methoxy-2,5-dimethylphenyl)-2-propylpentan-1-one
CID 115797809
1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one
CID 115483423
methyl 2-(5-chloro-4-methoxy-2-methylphenyl)butanoate
CID 116964394
2-(ethylamino)-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 112512495
2-hydroxyethyl 5-chloro-4-methoxy-2-methylbenzoate
CID 116862902
2-(5-chloro-2-methoxy-4-methylphenyl)-N-methylbutan-1-amine
CID 116964692
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110801762
4-amino-1-(5-chloro-4-methoxy-2-methylphenyl)-4-methylpentan-1-one
CID 116916588

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one?
The IUPAC name of 1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one (CID 116923895) is 1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one.
What is the SMILES notation for 1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one?
The canonical SMILES for 1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one is CCC(CNC)C(=O)c1cc(Cl)c(OC)cc1C.
What is the InChIKey of 1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one?
The InChIKey is BUFPQNGQOUUJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-5-10(8-16-3)14(17)11-7-12(15)13(18-4)6-9(11)2/h6-7,10,16H,5,8H2,1-4H3.
What are the key properties of 1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one?
1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one has a molecular weight of 269.77 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one is sourced from PubChem (CID 116923895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).