1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one

C17H18ClNO — CID 888422

IUPAC1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one
SMILESCc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H18ClNO/c1-12-3-8-16(11-13(12)2)19-10-9-17(20)14-4-6-15(18)7-5-14/h3-8,11,19H,9-10H2,1-2H3
InChIKeyQKIAVVUKQAHMSU-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.64
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one

1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one (PubChem CID 888422) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one
PubChem CID888422
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one
SMILESCc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H18ClNO/c1-12-3-8-16(11-13(12)2)19-10-9-17(20)14-4-6-15(18)7-5-14/h3-8,11,19H,9-10H2,1-2H3
InChIKeyQKIAVVUKQAHMSU-UHFFFAOYSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one (CID 888422) is 1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one is Cc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one?
The InChIKey is QKIAVVUKQAHMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-12-3-8-16(11-13(12)2)19-10-9-17(20)14-4-6-15(18)7-5-14/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one?
1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one has a molecular weight of 287.79 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3,4-dimethylanilino)propan-1-one is sourced from PubChem (CID 888422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).