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

C13H17Cl2NO — CID 116549900

IUPAC7-amino-1-(2,4-dichlorophenyl)heptan-2-one
SMILESNCCCCCC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c14-11-6-5-10(13(15)9-11)8-12(17)4-2-1-3-7-16/h5-6,9H,1-4,7-8,16H2
InChIKeyMPQPAEKOHFBNKG-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.62
Rot. Bonds7

About 7-amino-1-(2,4-dichlorophenyl)heptan-2-one

7-amino-1-(2,4-dichlorophenyl)heptan-2-one (PubChem CID 116549900) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 7-amino-1-(2,4-dichlorophenyl)heptan-2-one.

Molecular Properties

Compound Name7-amino-1-(2,4-dichlorophenyl)heptan-2-one
PubChem CID116549900
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name7-amino-1-(2,4-dichlorophenyl)heptan-2-one
SMILESNCCCCCC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c14-11-6-5-10(13(15)9-11)8-12(17)4-2-1-3-7-16/h5-6,9H,1-4,7-8,16H2
InChIKeyMPQPAEKOHFBNKG-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-amino-1-(2,4-dichlorophenyl)heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-amino-1-(2-chloro-4-methylphenyl)heptan-2-one
CID 106871174
6-amino-1-(2-chlorophenyl)hexan-2-one
CID 116572051
5-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116553318
7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976
6-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116607435
7-amino-1-(2,5-dichlorophenyl)heptan-1-one
CID 116551494
5-amino-1-(2,4-dichlorophenyl)hexan-2-one
CID 116571543
5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116571231
1-(2,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62621708
1-(2-chloro-4-methylphenyl)octan-2-one
CID 106865282
7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
CID 116549930

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2,4-dichlorophenyl)heptan-2-one?
The IUPAC name of 7-amino-1-(2,4-dichlorophenyl)heptan-2-one (CID 116549900) is 7-amino-1-(2,4-dichlorophenyl)heptan-2-one.
What is the SMILES notation for 7-amino-1-(2,4-dichlorophenyl)heptan-2-one?
The canonical SMILES for 7-amino-1-(2,4-dichlorophenyl)heptan-2-one is NCCCCCC(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 7-amino-1-(2,4-dichlorophenyl)heptan-2-one?
The InChIKey is MPQPAEKOHFBNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c14-11-6-5-10(13(15)9-11)8-12(17)4-2-1-3-7-16/h5-6,9H,1-4,7-8,16H2.
What are the key properties of 7-amino-1-(2,4-dichlorophenyl)heptan-2-one?
7-amino-1-(2,4-dichlorophenyl)heptan-2-one has a molecular weight of 274.19 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2,4-dichlorophenyl)heptan-2-one is sourced from PubChem (CID 116549900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).