5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one

C13H18ClNO — CID 106871241

IUPAC5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one
SMILESCc1ccc(CC(=O)CCC(C)N)c(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-9-3-5-11(13(14)7-9)8-12(16)6-4-10(2)15/h3,5,7,10H,4,6,8,15H2,1-2H3
InChIKeyGMHBGBHPIWRVOG-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.89
Rot. Bonds5

About 5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one

5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one (PubChem CID 106871241) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one.

Molecular Properties

Compound Name5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one
PubChem CID106871241
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one
SMILESCc1ccc(CC(=O)CCC(C)N)c(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-9-3-5-11(13(14)7-9)8-12(16)6-4-10(2)15/h3,5,7,10H,4,6,8,15H2,1-2H3
InChIKeyGMHBGBHPIWRVOG-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-1-(2,4-dichlorophenyl)hexan-2-one
CID 116571543
7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106871174
1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one
CID 106865329
1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106865600
1-(2-chloro-4-methylphenyl)-3-(propan-2-ylamino)propan-2-one
CID 106871192
1-(2-chloro-4-methylphenyl)octan-2-one
CID 106865282
1-(2-chloro-4-methylphenyl)-3-ethoxypropan-2-one
CID 106865364
6-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116607435
7-amino-1-(4-bromo-2-chlorophenyl)-5-methylheptan-2-one
CID 116581614
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
1-amino-3-(2-chloro-4-methylphenyl)-1-phenylpropan-2-one
CID 106871178
5-(2-chloro-4-methylphenyl)-4-methylpentan-2-amine
CID 106870188

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one?
The IUPAC name of 5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one (CID 106871241) is 5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one.
What is the SMILES notation for 5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one?
The canonical SMILES for 5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one is Cc1ccc(CC(=O)CCC(C)N)c(Cl)c1.
What is the InChIKey of 5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one?
The InChIKey is GMHBGBHPIWRVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-3-5-11(13(14)7-9)8-12(16)6-4-10(2)15/h3,5,7,10H,4,6,8,15H2,1-2H3.
What are the key properties of 5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one?
5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one has a molecular weight of 239.75 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-chloro-4-methylphenyl)hexan-2-one is sourced from PubChem (CID 106871241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).