1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one

C16H24BrNO — CID 62630201

IUPAC1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one
SMILESCC(N(C)CCC(=O)c1ccccc1Br)C(C)(C)C
InChIInChI=1S/C16H24BrNO/c1-12(16(2,3)4)18(5)11-10-15(19)13-8-6-7-9-14(13)17/h6-9,12H,10-11H2,1-5H3
InChIKeyBXQPHTWVIHFMAX-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.39
Rot. Bonds5

About 1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one

1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one (PubChem CID 62630201) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one
PubChem CID62630201
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one
SMILESCC(N(C)CCC(=O)c1ccccc1Br)C(C)(C)C
InChIInChI=1S/C16H24BrNO/c1-12(16(2,3)4)18(5)11-10-15(19)13-8-6-7-9-14(13)17/h6-9,12H,10-11H2,1-5H3
InChIKeyBXQPHTWVIHFMAX-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one
CID 79859021
1-(2-bromophenyl)-3,3-dimethylbutan-1-one
CID 71135058
3-[bis(2-methoxyethyl)amino]-1-(2-bromophenyl)propan-1-one
CID 62630046
1-(2-bromophenyl)-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 62629518
1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896266
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
1-(2-bromophenyl)-3-[2-methoxyethyl(3-methoxypropyl)amino]propan-1-one
CID 62629189
2-bromo-N-tert-butyl-N-methylbenzamide
CID 4597758
1-(2-bromophenyl)-5-hydroxypentane-1,4-dione
CID 125478285
4-amino-1-(2-bromophenyl)-3-methylbutan-1-one
CID 116916169
1-(2-bromophenyl)-3-(N-ethyl-3-fluoroanilino)propan-1-one
CID 63482091
[2-[[(2-bromobenzoyl)-(3,3-dimethylbutan-2-yl)amino]-ethylcarbamoyl]phenyl]urea
CID 139709663

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one?
The IUPAC name of 1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one (CID 62630201) is 1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one?
The canonical SMILES for 1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one is CC(N(C)CCC(=O)c1ccccc1Br)C(C)(C)C.
What is the InChIKey of 1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one?
The InChIKey is BXQPHTWVIHFMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-12(16(2,3)4)18(5)11-10-15(19)13-8-6-7-9-14(13)17/h6-9,12H,10-11H2,1-5H3.
What are the key properties of 1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one?
1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one has a molecular weight of 326.28 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[3,3-dimethylbutan-2-yl(methyl)amino]propan-1-one is sourced from PubChem (CID 62630201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).