1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine

C15H21BrN2O — CID 66391336

IUPAC1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CC3CCC(C2)O3)c(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-10(17-2)11-3-6-15(14(16)7-11)18-8-12-4-5-13(9-18)19-12/h3,6-7,10,12-13,17H,4-5,8-9H2,1-2H3
InChIKeyIHEJJSNNIRYHFK-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.10
Rot. Bonds3

About 1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine

1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine (PubChem CID 66391336) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine
PubChem CID66391336
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CC3CCC(C2)O3)c(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-10(17-2)11-3-6-15(14(16)7-11)18-8-12-4-5-13(9-18)19-12/h3,6-7,10,12-13,17H,4-5,8-9H2,1-2H3
InChIKeyIHEJJSNNIRYHFK-UHFFFAOYSA-N
XLogP3.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[5-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine
CID 82968673
1-(3-bromo-4-pyrrolidin-1-ylphenyl)-N-methylethanamine
CID 62908297
1-[3-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]-N-methylethanamine
CID 63170291
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 62908518
1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]-N-methylethanamine
CID 62974132
3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66391697
1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide
CID 62911163
[4-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-5-methylmorpholin-2-yl]methanol
CID 81204225
1-[3-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-N-methylethanamine
CID 64577052
1-[3-bromo-4-(3-methylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909668
N-[3-[1-(methylamino)ethyl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 66370506
1-[3-bromo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylethanamine
CID 102883963

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine (CID 66391336) is 1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(N2CC3CCC(C2)O3)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine?
The InChIKey is IHEJJSNNIRYHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-10(17-2)11-3-6-15(14(16)7-11)18-8-12-4-5-13(9-18)19-12/h3,6-7,10,12-13,17H,4-5,8-9H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine?
1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine has a molecular weight of 325.25 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 66391336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).