2-amino-1-(3-chloro-4-methylphenyl)butan-1-one

C11H14ClNO — CID 107561317

IUPAC2-amino-1-(3-chloro-4-methylphenyl)butan-1-one
SMILESCCC(N)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H14ClNO/c1-3-10(13)11(14)8-5-4-7(2)9(12)6-8/h4-6,10H,3,13H2,1-2H3
InChIKeyUTISXCHTZZBINF-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.57
Rot. Bonds3

About 2-amino-1-(3-chloro-4-methylphenyl)butan-1-one

2-amino-1-(3-chloro-4-methylphenyl)butan-1-one (PubChem CID 107561317) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-chloro-4-methylphenyl)butan-1-one
PubChem CID107561317
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name2-amino-1-(3-chloro-4-methylphenyl)butan-1-one
SMILESCCC(N)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H14ClNO/c1-3-10(13)11(14)8-5-4-7(2)9(12)6-8/h4-6,10H,3,13H2,1-2H3
InChIKeyUTISXCHTZZBINF-UHFFFAOYSA-N
XLogP2.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one
CID 107561227
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
1-(3-chloro-4-methylphenyl)-2-ethoxybutan-1-one
CID 107559945
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
CID 91658558
2-amino-1-(3,4-dihydroxyphenyl)butan-1-one
CID 82400550
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
2-amino-1-(3,4-dichlorophenyl)hexan-1-one
CID 116556832
3-chloro-4-methylbenzamide;ethane
CID 162191867
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
1-(3-chloro-4-methylphenyl)propane-1,2-dione
CID 82125872

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)butan-1-one?
The IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)butan-1-one (CID 107561317) is 2-amino-1-(3-chloro-4-methylphenyl)butan-1-one.
What is the SMILES notation for 2-amino-1-(3-chloro-4-methylphenyl)butan-1-one?
The canonical SMILES for 2-amino-1-(3-chloro-4-methylphenyl)butan-1-one is CCC(N)C(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-amino-1-(3-chloro-4-methylphenyl)butan-1-one?
The InChIKey is UTISXCHTZZBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-3-10(13)11(14)8-5-4-7(2)9(12)6-8/h4-6,10H,3,13H2,1-2H3.
What are the key properties of 2-amino-1-(3-chloro-4-methylphenyl)butan-1-one?
2-amino-1-(3-chloro-4-methylphenyl)butan-1-one has a molecular weight of 211.69 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chloro-4-methylphenyl)butan-1-one is sourced from PubChem (CID 107561317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).