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

C18H24BrNO — CID 104852382

IUPAC(3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1cc(Br)cc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIInChI=1S/C18H24BrNO/c1-12-5-13(7-14(19)6-12)16(21)20-11-18(4)9-15(20)8-17(2,3)10-18/h5-7,15H,8-11H2,1-4H3
InChIKeyPOISMVQIPIVQRV-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.80
Rot. Bonds1

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

(3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 104852382) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID104852382
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name(3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1cc(Br)cc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIInChI=1S/C18H24BrNO/c1-12-5-13(7-14(19)6-12)16(21)20-11-18(4)9-15(20)8-17(2,3)10-18/h5-7,15H,8-11H2,1-4H3
InChIKeyPOISMVQIPIVQRV-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone with MolForge

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Related Compounds

(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 107980322
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
(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
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
[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
1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
CID 54116057
(5-piperidin-4-ylthiophen-3-yl)-[(1S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 143816979

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of (3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 104852382) is (3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for (3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for (3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is Cc1cc(Br)cc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is POISMVQIPIVQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-12-5-13(7-14(19)6-12)16(21)20-11-18(4)9-15(20)8-17(2,3)10-18/h5-7,15H,8-11H2,1-4H3.
What are the key properties of (3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
(3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 350.30 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 104852382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).