1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine

C15H22BrNO2 — CID 104657440

IUPAC1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine
SMILESCCOc1ccc(C(NC)C2CCCCO2)cc1Br
InChIInChI=1S/C15H22BrNO2/c1-3-18-13-8-7-11(10-12(13)16)15(17-2)14-6-4-5-9-19-14/h7-8,10,14-15,17H,3-6,9H2,1-2H3
InChIKeyXNLWAHJRAITDQY-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.68
Rot. Bonds5

About 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine

1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine (PubChem CID 104657440) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine
PubChem CID104657440
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine
SMILESCCOc1ccc(C(NC)C2CCCCO2)cc1Br
InChIInChI=1S/C15H22BrNO2/c1-3-18-13-8-7-11(10-12(13)16)15(17-2)14-6-4-5-9-19-14/h7-8,10,14-15,17H,3-6,9H2,1-2H3
InChIKeyXNLWAHJRAITDQY-UHFFFAOYSA-N
XLogP3.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 104657479
N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine
CID 104658037
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 104657499
1-(3,4-dimethoxyphenyl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 43481199
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(oxan-2-yl)methanamine
CID 107130447
N-[(3-bromo-4-ethoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 104657640
N-methyl-1-(oxan-2-yl)-1-phenylmethanamine
CID 62213165
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane
CID 61083960
1-(5-bromo-2-methoxyphenyl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 43480086
N-methyl-1-[3-(2-methylpropyl)phenyl]-1-(oxan-2-yl)methanamine
CID 105050817
2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane
CID 55057373

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine (CID 104657440) is 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine is CCOc1ccc(C(NC)C2CCCCO2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine?
The InChIKey is XNLWAHJRAITDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-3-18-13-8-7-11(10-12(13)16)15(17-2)14-6-4-5-9-19-14/h7-8,10,14-15,17H,3-6,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine?
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine has a molecular weight of 328.25 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine is sourced from PubChem (CID 104657440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).