4-amino-1-(2,5-dichlorophenyl)heptan-2-one

C13H17Cl2NO — CID 116607917

IUPAC4-amino-1-(2,5-dichlorophenyl)heptan-2-one
SMILESCCCC(N)CC(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-2-3-11(16)8-12(17)7-9-6-10(14)4-5-13(9)15/h4-6,11H,2-3,7-8,16H2,1H3
InChIKeyLEEKHNYQAYCEIA-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.62
Rot. Bonds6

About 4-amino-1-(2,5-dichlorophenyl)heptan-2-one

4-amino-1-(2,5-dichlorophenyl)heptan-2-one (PubChem CID 116607917) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 4-amino-1-(2,5-dichlorophenyl)heptan-2-one.

Molecular Properties

Compound Name4-amino-1-(2,5-dichlorophenyl)heptan-2-one
PubChem CID116607917
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name4-amino-1-(2,5-dichlorophenyl)heptan-2-one
SMILESCCCC(N)CC(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-2-3-11(16)8-12(17)7-9-6-10(14)4-5-13(9)15/h4-6,11H,2-3,7-8,16H2,1H3
InChIKeyLEEKHNYQAYCEIA-UHFFFAOYSA-N
XLogP3.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-one
CID 116606347
4-amino-1-(5-chloro-2-fluorophenyl)hexan-2-one
CID 103052461
1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114973862
3-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116584058
4-amino-1-(4-chloro-2-fluorophenyl)hexan-2-one
CID 114863569
1-(2,4-dichlorophenyl)hexan-3-amine
CID 43370461
4-amino-1-(3,4-dimethylphenyl)heptan-2-one
CID 116607937
1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one
CID 116708002
2-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981
5-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116553318
1-(2,5-dichlorophenyl)-3-propan-2-yloxypropan-2-one
CID 105102601
3-amino-1-(5-chloro-1-benzofuran-2-yl)hexan-1-one
CID 114737318

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,5-dichlorophenyl)heptan-2-one?
The IUPAC name of 4-amino-1-(2,5-dichlorophenyl)heptan-2-one (CID 116607917) is 4-amino-1-(2,5-dichlorophenyl)heptan-2-one.
What is the SMILES notation for 4-amino-1-(2,5-dichlorophenyl)heptan-2-one?
The canonical SMILES for 4-amino-1-(2,5-dichlorophenyl)heptan-2-one is CCCC(N)CC(=O)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-amino-1-(2,5-dichlorophenyl)heptan-2-one?
The InChIKey is LEEKHNYQAYCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-2-3-11(16)8-12(17)7-9-6-10(14)4-5-13(9)15/h4-6,11H,2-3,7-8,16H2,1H3.
What are the key properties of 4-amino-1-(2,5-dichlorophenyl)heptan-2-one?
4-amino-1-(2,5-dichlorophenyl)heptan-2-one has a molecular weight of 274.19 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,5-dichlorophenyl)heptan-2-one is sourced from PubChem (CID 116607917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).