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

C14H20ClNO2 — CID 115235800

IUPAC4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
SMILESCOc1cc(C)c(Cl)cc1CN(C)CCC(C)=O
InChIInChI=1S/C14H20ClNO2/c1-10-7-14(18-4)12(8-13(10)15)9-16(3)6-5-11(2)17/h7-8H,5-6,9H2,1-4H3
InChIKeyKGYJXCVGDHESES-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.07
Rot. Bonds6

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

4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one (PubChem CID 115235800) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one.

Molecular Properties

Compound Name4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
PubChem CID115235800
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
SMILESCOc1cc(C)c(Cl)cc1CN(C)CCC(C)=O
InChIInChI=1S/C14H20ClNO2/c1-10-7-14(18-4)12(8-13(10)15)9-16(3)6-5-11(2)17/h7-8H,5-6,9H2,1-4H3
InChIKeyKGYJXCVGDHESES-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
CID 115235517
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
CID 83937456
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970
methyl N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-N-methylcarbamate
CID 115190631
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260949
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
CID 115235659
4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one
CID 115235817
1-(5-chloro-2-methoxy-N,4-dimethylanilino)propan-2-one
CID 115234566
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173174
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
CID 82483229
4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one
CID 115235813
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetamide
CID 115259987

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one?
The IUPAC name of 4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one (CID 115235800) is 4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one.
What is the SMILES notation for 4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one?
The canonical SMILES for 4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one is COc1cc(C)c(Cl)cc1CN(C)CCC(C)=O.
What is the InChIKey of 4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one?
The InChIKey is KGYJXCVGDHESES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10-7-14(18-4)12(8-13(10)15)9-16(3)6-5-11(2)17/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one?
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one has a molecular weight of 269.77 g/mol, XLogP of 3.07, 6 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-4-methylphenyl)methyl-methylamino]butan-2-one is sourced from PubChem (CID 115235800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).