2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one

C14H20ClNO — CID 58458140

IUPAC2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-10(2)14(17)13(9-16(3)4)11-5-7-12(15)8-6-11/h5-8,10,13H,9H2,1-4H3
InChIKeyCWOMOBWMNKWDPR-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.21
Rot. Bonds5

About 2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one

2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one (PubChem CID 58458140) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one
PubChem CID58458140
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(CN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-10(2)14(17)13(9-16(3)4)11-5-7-12(15)8-6-11/h5-8,10,13H,9H2,1-4H3
InChIKeyCWOMOBWMNKWDPR-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one (CID 58458140) is 2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one is CC(C)C(=O)C(CN(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one?
The InChIKey is CWOMOBWMNKWDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10(2)14(17)13(9-16(3)4)11-5-7-12(15)8-6-11/h5-8,10,13H,9H2,1-4H3.
What are the key properties of 2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one?
2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one has a molecular weight of 253.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(dimethylamino)-4-methylpentan-3-one is sourced from PubChem (CID 58458140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).