2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one

C12H13Cl2NO — CID 66804042

IUPAC2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one
SMILESCC(NC1CC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c1-7(15-9-3-4-9)12(16)8-2-5-10(13)11(14)6-8/h2,5-7,9,15H,3-4H2,1H3
InChIKeyQVLUCFDUEMLOPB-UHFFFAOYSA-N
MW258.15 g/mol
LogP3.32
Rot. Bonds4

About 2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one

2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one (PubChem CID 66804042) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one
PubChem CID66804042
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one
SMILESCC(NC1CC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c1-7(15-9-3-4-9)12(16)8-2-5-10(13)11(14)6-8/h2,5-7,9,15H,3-4H2,1H3
InChIKeyQVLUCFDUEMLOPB-UHFFFAOYSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one?
The IUPAC name of 2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one (CID 66804042) is 2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one is CC(NC1CC1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one?
The InChIKey is QVLUCFDUEMLOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-7(15-9-3-4-9)12(16)8-2-5-10(13)11(14)6-8/h2,5-7,9,15H,3-4H2,1H3.
What are the key properties of 2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one?
2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one has a molecular weight of 258.15 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-1-(3,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 66804042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).