(5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one

C13H18ClNO — CID 159651143

IUPAC(5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one
SMILESCC(C)C(=O)C[C@H](CN)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-9(2)13(16)7-11(8-15)10-3-5-12(14)6-4-10/h3-6,9,11H,7-8,15H2,1-2H3/t11-/m1/s1
InChIKeyYMAUHOUMDDYOGM-LLVKDONJSA-N
MW239.75 g/mol
LogP3.00
Rot. Bonds5

About (5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one

(5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one (PubChem CID 159651143) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one.

Molecular Properties

Compound Name(5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one
PubChem CID159651143
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one
SMILESCC(C)C(=O)C[C@H](CN)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO/c1-9(2)13(16)7-11(8-15)10-3-5-12(14)6-4-10/h3-6,9,11H,7-8,15H2,1-2H3/t11-/m1/s1
InChIKeyYMAUHOUMDDYOGM-LLVKDONJSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-(4-chlorophenyl)propan-1-ol
CID 67926367
2-(4-chlorophenyl)-5-methylhexan-1-amine
CID 67949275
2-(4-chlorophenyl)butane-1,4-diamine
CID 82076304
2-(4-chlorophenyl)-3-trimethylsilylpropan-1-amine
CID 106323760
(5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one
CID 167307419
4-amino-3-[4-(methoxymethyl)phenyl]butanoic acid
CID 66098947
4-amino-3-(4-aminophenyl)butanoic acid
CID 15091311
5-amino-1-(4-chlorophenyl)-3-methylpentan-2-one
CID 116594757
2-(4-chlorophenyl)dodecan-1-amine
CID 79441361
4-[[4-amino-3-(4-chlorophenyl)butanoyl]amino]-2-fluorobenzamide
CID 66601129
2-(4-chlorophenyl)-3-[methyl(2-methylpropoxy)phosphoryl]propan-1-amine
CID 10335157
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947

Frequently Asked Questions

What is the IUPAC name of (5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one?
The IUPAC name of (5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one (CID 159651143) is (5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one.
What is the SMILES notation for (5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one?
The canonical SMILES for (5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one is CC(C)C(=O)C[C@H](CN)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one?
The InChIKey is YMAUHOUMDDYOGM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)13(16)7-11(8-15)10-3-5-12(14)6-4-10/h3-6,9,11H,7-8,15H2,1-2H3/t11-/m1/s1.
What are the key properties of (5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one?
(5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one has a molecular weight of 239.75 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one is sourced from PubChem (CID 159651143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).