1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine

C14H20BrNO3 — CID 107134312

IUPAC1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OC2CCCOC2)c(OC)c1
InChIInChI=1S/C14H20BrNO3/c1-16-8-10-6-12(15)14(13(7-10)17-2)19-11-4-3-5-18-9-11/h6-7,11,16H,3-5,8-9H2,1-2H3
InChIKeyZCLYBOANZXKHSH-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.73
Rot. Bonds5

About 1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine

1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine (PubChem CID 107134312) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine
PubChem CID107134312
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OC2CCCOC2)c(OC)c1
InChIInChI=1S/C14H20BrNO3/c1-16-8-10-6-12(15)14(13(7-10)17-2)19-11-4-3-5-18-9-11/h6-7,11,16H,3-5,8-9H2,1-2H3
InChIKeyZCLYBOANZXKHSH-UHFFFAOYSA-N
XLogP2.73
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
CID 63557340
[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134317
1-(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)-N-methylmethanamine
CID 43626927
[3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134207
2-[3-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylethanamine
CID 117417850
2-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methylamino]ethanol
CID 2992556
N-[[4-methoxy-3-(oxan-3-yloxy)phenyl]methyl]hydroxylamine
CID 115005268
[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]methanol
CID 63936239
1-[5-fluoro-2-(oxan-3-yloxy)phenyl]-N-methylmethanamine
CID 107695044
3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde
CID 63558544
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43622408
1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
CID 62309722

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine (CID 107134312) is 1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OC2CCCOC2)c(OC)c1.
What is the InChIKey of 1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine?
The InChIKey is ZCLYBOANZXKHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-16-8-10-6-12(15)14(13(7-10)17-2)19-11-4-3-5-18-9-11/h6-7,11,16H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine?
1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine has a molecular weight of 330.22 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 107134312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).