1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one

C16H24BrNO — CID 158899698

IUPAC1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one
SMILESCCCN(CC)CC(=O)Cc1c(C)ccc(Br)c1C
InChIInChI=1S/C16H24BrNO/c1-5-9-18(6-2)11-14(19)10-15-12(3)7-8-16(17)13(15)4/h7-8H,5-6,9-11H2,1-4H3
InChIKeyXHGJROSVFOOHOO-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.91
Rot. Bonds7

About 1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one

1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one (PubChem CID 158899698) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one
PubChem CID158899698
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one
SMILESCCCN(CC)CC(=O)Cc1c(C)ccc(Br)c1C
InChIInChI=1S/C16H24BrNO/c1-5-9-18(6-2)11-14(19)10-15-12(3)7-8-16(17)13(15)4/h7-8H,5-6,9-11H2,1-4H3
InChIKeyXHGJROSVFOOHOO-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one?
The IUPAC name of 1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one (CID 158899698) is 1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one.
What is the SMILES notation for 1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one?
The canonical SMILES for 1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one is CCCN(CC)CC(=O)Cc1c(C)ccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one?
The InChIKey is XHGJROSVFOOHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-5-9-18(6-2)11-14(19)10-15-12(3)7-8-16(17)13(15)4/h7-8H,5-6,9-11H2,1-4H3.
What are the key properties of 1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one?
1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one has a molecular weight of 326.28 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one is sourced from PubChem (CID 158899698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).