3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one

C12H16ClNO2 — CID 117356323

IUPAC3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one
SMILESCOc1c(C(=O)CCN)cc(C)c(Cl)c1C
InChIInChI=1S/C12H16ClNO2/c1-7-6-9(10(15)4-5-14)12(16-3)8(2)11(7)13/h6H,4-5,14H2,1-3H3
InChIKeySOOAAQYFWQOQCF-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.50
Rot. Bonds4

About 3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one

3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one (PubChem CID 117356323) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one
PubChem CID117356323
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one
SMILESCOc1c(C(=O)CCN)cc(C)c(Cl)c1C
InChIInChI=1S/C12H16ClNO2/c1-7-6-9(10(15)4-5-14)12(16-3)8(2)11(7)13/h6H,4-5,14H2,1-3H3
InChIKeySOOAAQYFWQOQCF-UHFFFAOYSA-N
XLogP2.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(3,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82296158
3-amino-1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-one
CID 84794927
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
3-amino-1-(5-chloro-3-methoxy-2-methylphenyl)propan-1-one
CID 117327645
3-amino-1-(2,3-dimethoxy-4-methylphenyl)propan-1-one
CID 117319773
3-amino-1-(3-chloro-4-fluoro-2-methoxyphenyl)propan-1-one
CID 117335331
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454
4-amino-1-(2-methoxy-3,5-dimethylphenyl)butan-1-one
CID 82341665
1-(4-methoxy-2,3,5-trimethylphenyl)butan-1-one
CID 82053774
3-amino-1-(2-chloro-3-methylphenyl)propan-1-one
CID 117287477
3-amino-1-(5-ethyl-3-fluoro-2-methoxyphenyl)propan-1-one
CID 117323328
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one (CID 117356323) is 3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one is COc1c(C(=O)CCN)cc(C)c(Cl)c1C.
What is the InChIKey of 3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one?
The InChIKey is SOOAAQYFWQOQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7-6-9(10(15)4-5-14)12(16-3)8(2)11(7)13/h6H,4-5,14H2,1-3H3.
What are the key properties of 3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one?
3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one has a molecular weight of 241.72 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 117356323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).