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

C13H18ClNO — CID 116606295

IUPAC4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one
SMILESCC(C)C(N)CC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-9(2)13(15)8-12(16)7-10-4-3-5-11(14)6-10/h3-6,9,13H,7-8,15H2,1-2H3
InChIKeyZHXKEKJUUYCXTO-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.83
Rot. Bonds5

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

4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one (PubChem CID 116606295) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one
PubChem CID116606295
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one
SMILESCC(C)C(N)CC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-9(2)13(15)8-12(16)7-10-4-3-5-11(14)6-10/h3-6,9,13H,7-8,15H2,1-2H3
InChIKeyZHXKEKJUUYCXTO-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

4-amino-1-(3-chlorophenyl)hexan-2-one
CID 116609053
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1-(3-chlorophenyl)-4-methylhexan-2-one
CID 62621128
3-amino-1-(3-chlorophenyl)-4-methylpentan-2-one
CID 116548985
4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
CID 116606300
1-butan-2-ylsulfanyl-3-(3-chlorophenyl)propan-2-one
CID 65136512
1-(3-chlorophenyl)propan-2-one
CID 2734097
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
5-(3-chlorophenyl)-4-methylpentan-2-one
CID 64721392
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-(3-chlorophenyl)acetamide
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6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one?
The IUPAC name of 4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one (CID 116606295) is 4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one is CC(C)C(N)CC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one?
The InChIKey is ZHXKEKJUUYCXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)13(15)8-12(16)7-10-4-3-5-11(14)6-10/h3-6,9,13H,7-8,15H2,1-2H3.
What are the key properties of 4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one?
4-amino-1-(3-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 4-amino-1-(3-chlorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 116606295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).