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

C13H17Cl2NO — CID 116551494

IUPAC7-amino-1-(2,5-dichlorophenyl)heptan-1-one
SMILESNCCCCCCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO/c14-10-6-7-12(15)11(9-10)13(17)5-3-1-2-4-8-16/h6-7,9H,1-5,8,16H2
InChIKeyBQAOVKVOFATOEM-UHFFFAOYSA-N
MW274.19 g/mol
LogP4.09
Rot. Bonds7

About 7-amino-1-(2,5-dichlorophenyl)heptan-1-one

7-amino-1-(2,5-dichlorophenyl)heptan-1-one (PubChem CID 116551494) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 7-amino-1-(2,5-dichlorophenyl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(2,5-dichlorophenyl)heptan-1-one
PubChem CID116551494
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name7-amino-1-(2,5-dichlorophenyl)heptan-1-one
SMILESNCCCCCCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO/c14-10-6-7-12(15)11(9-10)13(17)5-3-1-2-4-8-16/h6-7,9H,1-5,8,16H2
InChIKeyBQAOVKVOFATOEM-UHFFFAOYSA-N
XLogP4.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(2-chloro-5-fluorophenyl)pentan-1-one
CID 105396458
7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one
CID 116551499
7-amino-1-(6-chloro-2,3-difluorophenyl)heptan-1-one
CID 114275318
7-amino-1-(2,4-dichlorophenyl)heptan-2-one
CID 116549900
6-amino-N-(2,5-dichlorophenyl)hexanamide
CID 24694210
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
4-amino-1-(2,5-dichlorophenyl)pentan-1-one
CID 116571674
4-amino-1-(2-amino-5-chloro-3-pyridinyl)butan-1-one
CID 116553290
7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one
CID 18931140
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
6-bromo-1-(5-chloro-2-hydroxyphenyl)hexan-1-one
CID 18931145
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2,5-dichlorophenyl)heptan-1-one?
The IUPAC name of 7-amino-1-(2,5-dichlorophenyl)heptan-1-one (CID 116551494) is 7-amino-1-(2,5-dichlorophenyl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(2,5-dichlorophenyl)heptan-1-one?
The canonical SMILES for 7-amino-1-(2,5-dichlorophenyl)heptan-1-one is NCCCCCCC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 7-amino-1-(2,5-dichlorophenyl)heptan-1-one?
The InChIKey is BQAOVKVOFATOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c14-10-6-7-12(15)11(9-10)13(17)5-3-1-2-4-8-16/h6-7,9H,1-5,8,16H2.
What are the key properties of 7-amino-1-(2,5-dichlorophenyl)heptan-1-one?
7-amino-1-(2,5-dichlorophenyl)heptan-1-one has a molecular weight of 274.19 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2,5-dichlorophenyl)heptan-1-one is sourced from PubChem (CID 116551494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).