1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one

C16H23BrN2O — CID 115276695

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
SMILESCC1(C)CN(C(=O)CCc2ccccc2Br)CCC1N
InChIInChI=1S/C16H23BrN2O/c1-16(2)11-19(10-9-14(16)18)15(20)8-7-12-5-3-4-6-13(12)17/h3-6,14H,7-11,18H2,1-2H3
InChIKeyTVZNHLWGBQDFOO-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.97
Rot. Bonds3

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one

1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one (PubChem CID 115276695) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
PubChem CID115276695
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
SMILESCC1(C)CN(C(=O)CCc2ccccc2Br)CCC1N
InChIInChI=1S/C16H23BrN2O/c1-16(2)11-19(10-9-14(16)18)15(20)8-7-12-5-3-4-6-13(12)17/h3-6,14H,7-11,18H2,1-2H3
InChIKeyTVZNHLWGBQDFOO-UHFFFAOYSA-N
XLogP2.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 115269778
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120817658
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946
1-(3-aminopiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115277240
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 120818633
3-(2-bromophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647509
2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399201
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815986
3-(2-bromophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575658
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride
CID 120818166
3-(2-bromophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90616380

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one (CID 115276695) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one is CC1(C)CN(C(=O)CCc2ccccc2Br)CCC1N.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one?
The InChIKey is TVZNHLWGBQDFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-16(2)11-19(10-9-14(16)18)15(20)8-7-12-5-3-4-6-13(12)17/h3-6,14H,7-11,18H2,1-2H3.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one has a molecular weight of 339.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one is sourced from PubChem (CID 115276695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).