1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine

C16H23BrN2O — CID 114410467

IUPAC1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1N1CC=C(COC)CC1
InChIInChI=1S/C16H23BrN2O/c1-12(18-2)15-10-14(17)4-5-16(15)19-8-6-13(7-9-19)11-20-3/h4-6,10,12,18H,7-9,11H2,1-3H3
InChIKeyLNZZAOOZOVPRDQ-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.51
Rot. Bonds5

About 1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine

1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine (PubChem CID 114410467) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine
PubChem CID114410467
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1N1CC=C(COC)CC1
InChIInChI=1S/C16H23BrN2O/c1-12(18-2)15-10-14(17)4-5-16(15)19-8-6-13(7-9-19)11-20-3/h4-6,10,12,18H,7-9,11H2,1-3H3
InChIKeyLNZZAOOZOVPRDQ-UHFFFAOYSA-N
XLogP3.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-ethylethanamine
CID 114410466
5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
CID 114383024
(1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 104921334
[1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperidin-4-yl]methanol
CID 82972414
1-[3-fluoro-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 114410411
(1S)-1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]propan-1-amine
CID 104921336
2-[1-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperidin-4-yl]oxyethanol
CID 82955668
4-[4-bromo-2-[1-(methylamino)ethyl]phenyl]piperazin-2-one
CID 82971865
1-[5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 82968937
1-[5-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylethanamine
CID 82968673
1-[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]-N-methylethanamine
CID 82968737
2-[1-(ethylamino)ethyl]-5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenol
CID 114410444

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine (CID 114410467) is 1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine is CNC(C)c1cc(Br)ccc1N1CC=C(COC)CC1.
What is the InChIKey of 1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine?
The InChIKey is LNZZAOOZOVPRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12(18-2)15-10-14(17)4-5-16(15)19-8-6-13(7-9-19)11-20-3/h4-6,10,12,18H,7-9,11H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine?
1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine has a molecular weight of 339.28 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine is sourced from PubChem (CID 114410467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).