3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one

C13H18ClNO — CID 116553421

IUPAC3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one
SMILESCC(C)CC(N)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3
InChIKeyPXFZKHKKHZHHLS-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.83
Rot. Bonds5

About 3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one

3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one (PubChem CID 116553421) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one
PubChem CID116553421
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one
SMILESCC(C)CC(N)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3
InChIKeyPXFZKHKKHZHHLS-UHFFFAOYSA-N
XLogP2.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one
CID 116553588
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435
3-amino-1-(4-chlorophenyl)hex-5-yn-2-one
CID 116606472
5-amino-1-(4-chlorophenyl)-3-methylpentan-2-one
CID 116594757
3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
CID 116553429
3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one
CID 114935345
2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-methylpentanamide
CID 81354853
2-(4-aminophenyl)-N-[1-(4-chlorophenyl)-3-methylbutyl]acetamide
CID 119799878
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
2-(4-chlorophenyl)-N-[(1S)-1-cyano-3-methylbutyl]acetamide
CID 94694538
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one?
The IUPAC name of 3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one (CID 116553421) is 3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one is CC(C)CC(N)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one?
The InChIKey is PXFZKHKKHZHHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8,15H2,1-2H3.
What are the key properties of 3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one?
3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one has a molecular weight of 239.75 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 116553421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).