(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C17H21Br2NO — CID 107980322

IUPAC(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C17H21Br2NO/c1-16(2)7-14-8-17(3,9-16)10-20(14)15(21)11-4-12(18)6-13(19)5-11/h4-6,14H,7-10H2,1-3H3
InChIKeyLIKNIOCVFNBDGE-UHFFFAOYSA-N
MW415.17 g/mol
LogP5.25
Rot. Bonds1

About (3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 107980322) has the molecular formula C17H21Br2NO and a molecular weight of 415.17 g/mol. Its IUPAC name is (3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID107980322
Molecular FormulaC17H21Br2NO
Molecular Weight415.17 g/mol
Exact Mass413.00
IUPAC Name(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2cc(Br)cc(Br)c2)C1
InChIInChI=1S/C17H21Br2NO/c1-16(2)7-14-8-17(3,9-16)10-20(14)15(21)11-4-12(18)6-13(19)5-11/h4-6,14H,7-10H2,1-3H3
InChIKeyLIKNIOCVFNBDGE-UHFFFAOYSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.17
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 104852382
(3,5-dinitrophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98446036
(3,4,5-triethoxyphenyl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 2311582
6-ethyl-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-pyridin-2-one
CID 74235207
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
(2-bromo-4-fluorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 60699468
[4-(2-hydroxypropan-2-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 58324663
1H-indol-6-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131739
1H-indol-5-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131698
1H-indol-6-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 40947418

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of (3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 107980322) is (3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for (3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for (3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)c2cc(Br)cc(Br)c2)C1.
What is the InChIKey of (3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is LIKNIOCVFNBDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2NO/c1-16(2)7-14-8-17(3,9-16)10-20(14)15(21)11-4-12(18)6-13(19)5-11/h4-6,14H,7-10H2,1-3H3.
What are the key properties of (3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 415.17 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 107980322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).