(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone

C16H20BrNO2 — CID 80677476

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C16H20BrNO2/c1-2-20-15-6-4-3-5-14(15)16(19)18-12-7-8-13(18)10-11(17)9-12/h3-6,11-13H,2,7-10H2,1H3
InChIKeyHDAFYIWMHGZNSR-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.62
Rot. Bonds3

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone (PubChem CID 80677476) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone
PubChem CID80677476
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone
SMILESCCOc1ccccc1C(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C16H20BrNO2/c1-2-20-15-6-4-3-5-14(15)16(19)18-12-7-8-13(18)10-11(17)9-12/h3-6,11-13H,2,7-10H2,1H3
InChIKeyHDAFYIWMHGZNSR-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R,6R)-2,6-dimethylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 40537881
(2,6-dimethylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 63909598
2-ethoxybenzoyl bromide
CID 19426336
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
(2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590805
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
(2-ethoxyphenyl)-[3-(triazol-2-yl)azetidin-1-yl]methanone
CID 131701893
(2-ethoxyphenyl)-(4-ethylcyclohexyl)methanone
CID 65395371
[2-(2-bromoethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80665458
(2-ethoxyphenyl)-(3-methylcyclohexyl)methanone
CID 62801545
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80675629

Frequently Asked Questions

What is the IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone (CID 80677476) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone is CCOc1ccccc1C(=O)N1C2CCC1CC(Br)C2.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone?
The InChIKey is HDAFYIWMHGZNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-2-20-15-6-4-3-5-14(15)16(19)18-12-7-8-13(18)10-11(17)9-12/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone has a molecular weight of 338.25 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2-ethoxyphenyl)methanone is sourced from PubChem (CID 80677476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).