1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one

C12H16ClNO2 — CID 116581862

IUPAC1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-8(5-6-16-2)12(15)9-3-4-11(14)10(13)7-9/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeySBKVRPSPCUFGPG-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.78
Rot. Bonds5

About 1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one

1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one (PubChem CID 116581862) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one
PubChem CID116581862
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-8(5-6-16-2)12(15)9-3-4-11(14)10(13)7-9/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeySBKVRPSPCUFGPG-UHFFFAOYSA-N
XLogP2.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107996724
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate
CID 68641791
4-amino-3-chloro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162951
1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 115807317
1-(2-amino-5-methoxyphenyl)-4-methoxy-2-methylbutan-1-one
CID 116602601
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
CID 116594998
1-(3-bromo-5-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107944782
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
4-methoxy-2-methyl-1-(5-methylfuran-3-yl)butan-1-one
CID 115807355
methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
CID 67451053

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one (CID 116581862) is 1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one is COCCC(C)C(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one?
The InChIKey is SBKVRPSPCUFGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(5-6-16-2)12(15)9-3-4-11(14)10(13)7-9/h3-4,7-8H,5-6,14H2,1-2H3.
What are the key properties of 1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one?
1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one has a molecular weight of 241.72 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 116581862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).