2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone

C17H16BrCl2NO — CID 66788227

IUPAC2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone
SMILESCC(C)(NCC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrCl2NO/c1-17(2,12-4-3-5-13(18)9-12)21-10-16(22)11-6-7-14(19)15(20)8-11/h3-9,21H,10H2,1-2H3
InChIKeyCSDRUXHYXRCACY-UHFFFAOYSA-N
MW401.13 g/mol
LogP5.46
Rot. Bonds5

About 2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone

2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone (PubChem CID 66788227) has the molecular formula C17H16BrCl2NO and a molecular weight of 401.13 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone
PubChem CID66788227
Molecular FormulaC17H16BrCl2NO
Molecular Weight401.13 g/mol
Exact Mass398.98
IUPAC Name2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone
SMILESCC(C)(NCC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrCl2NO/c1-17(2,12-4-3-5-13(18)9-12)21-10-16(22)11-6-7-14(19)15(20)8-11/h3-9,21H,10H2,1-2H3
InChIKeyCSDRUXHYXRCACY-UHFFFAOYSA-N
XLogP5.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.13
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone (CID 66788227) is 2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone is CC(C)(NCC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is CSDRUXHYXRCACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrCl2NO/c1-17(2,12-4-3-5-13(18)9-12)21-10-16(22)11-6-7-14(19)15(20)8-11/h3-9,21H,10H2,1-2H3.
What are the key properties of 2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone?
2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 401.13 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 66788227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).