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

C13H18ClNO — CID 107561227

IUPAC2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-4-8(2)12(15)13(16)10-6-5-9(3)11(14)7-10/h5-8,12H,4,15H2,1-3H3
InChIKeyNYKXWYFJCMKQOU-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.20
Rot. Bonds4

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

2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one (PubChem CID 107561227) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one
PubChem CID107561227
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-4-8(2)12(15)13(16)10-6-5-9(3)11(14)7-10/h5-8,12H,4,15H2,1-3H3
InChIKeyNYKXWYFJCMKQOU-UHFFFAOYSA-N
XLogP3.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 107561317
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CID 107559945
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
CID 91658558
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
2-amino-3-methyl-1-phenylpentan-1-one;hydrochloride
CID 23438778
(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
CID 171267982
2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one
CID 107514834
2-amino-1-(4-methoxy-2-methylphenyl)-3-methylpentan-1-one
CID 116552805
N-(1-aminopropan-2-yl)-3-chloro-N,4-dimethylbenzamide
CID 119583428
2-amino-1-(3-chloro-4-methylphenyl)ethanone
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CID 44542510

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one?
The IUPAC name of 2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one (CID 107561227) is 2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one?
The canonical SMILES for 2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one is CCC(C)C(N)C(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one?
The InChIKey is NYKXWYFJCMKQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-4-8(2)12(15)13(16)10-6-5-9(3)11(14)7-10/h5-8,12H,4,15H2,1-3H3.
What are the key properties of 2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one?
2-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-1-one has a molecular weight of 239.75 g/mol, XLogP of 3.20, 4 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)-3-methylpentan-1-one is sourced from PubChem (CID 107561227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).