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

C13H18ClNO — CID 116557106

IUPAC3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one
SMILESCCCC(C)(N)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H18ClNO/c1-3-8-13(2,15)12(16)9-10-6-4-5-7-11(10)14/h4-7H,3,8-9,15H2,1-2H3
InChIKeyOFUSEHYJYGCNBA-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.97
Rot. Bonds5

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

3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one (PubChem CID 116557106) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one
PubChem CID116557106
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one
SMILESCCCC(C)(N)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H18ClNO/c1-3-8-13(2,15)12(16)9-10-6-4-5-7-11(10)14/h4-7H,3,8-9,15H2,1-2H3
InChIKeyOFUSEHYJYGCNBA-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
CID 116557072
2-amino-1-(2-chlorophenyl)-2-methylpentan-1-one
CID 116556904
1-(2-chlorophenyl)-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79068763
3-amino-3-methyl-1-thiophen-2-ylhexan-2-one
CID 116556957
2-amino-N-[(2-chlorophenyl)methyl]-2-methylbutanamide
CID 79796852
ethyl 2-amino-3-(2-chlorophenyl)-2-methylpropanoate
CID 53441221
3-(2-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 2781549
2-amino-N-[(2,3-dichlorophenyl)methyl]-N,2-dimethylpentanamide;hydrochloride
CID 119682478
3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
CID 116590457
3-amino-3-methyl-1-pyridin-3-ylhexan-2-one
CID 116557063
1-(2-chlorophenyl)-4,4-dimethylhexan-3-one
CID 91135576
3-amino-1-(3-chlorophenyl)-3-methylpentan-2-one
CID 116590344

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one?
The IUPAC name of 3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one (CID 116557106) is 3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one is CCCC(C)(N)C(=O)Cc1ccccc1Cl.
What is the InChIKey of 3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one?
The InChIKey is OFUSEHYJYGCNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-8-13(2,15)12(16)9-10-6-4-5-7-11(10)14/h4-7H,3,8-9,15H2,1-2H3.
What are the key properties of 3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one?
3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one has a molecular weight of 239.75 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one is sourced from PubChem (CID 116557106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).