1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine

C13H18BrNO2 — CID 112620014

IUPAC1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(C)c1OC1CCOC1
InChIInChI=1S/C13H18BrNO2/c1-9-5-11(14)6-10(7-15-2)13(9)17-12-3-4-16-8-12/h5-6,12,15H,3-4,7-8H2,1-2H3
InChIKeyMYLQVQAULFHAMU-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.64
Rot. Bonds4

About 1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine

1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine (PubChem CID 112620014) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine
PubChem CID112620014
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(C)c1OC1CCOC1
InChIInChI=1S/C13H18BrNO2/c1-9-5-11(14)6-10(7-15-2)13(9)17-12-3-4-16-8-12/h5-6,12,15H,3-4,7-8H2,1-2H3
InChIKeyMYLQVQAULFHAMU-UHFFFAOYSA-N
XLogP2.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine
CID 107134537
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cyclohexan-1-ol
CID 112620098
N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine
CID 115961427
3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline
CID 131733883
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol
CID 115961027
3-fluoro-5-(methylaminomethyl)-4-[(3S)-oxolan-3-yl]oxyaniline
CID 131733886
3-[4-(bromomethyl)-2,6-dimethylphenoxy]oxolane
CID 63557572
(3S)-3-(4-bromo-2,6-difluorophenoxy)oxolane
CID 121407954
9-[4-bromo-2-(bromomethyl)-6-methylphenoxy]-2,6-dioxaspiro[4.5]decane
CID 115962401
1-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-bromo-3-methylphenyl]-N-methylmethanamine
CID 115960993
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
5-bromo-3-methyl-2-(oxan-4-yloxy)benzoic acid
CID 112620907

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine (CID 112620014) is 1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine is CNCc1cc(Br)cc(C)c1OC1CCOC1.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine?
The InChIKey is MYLQVQAULFHAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-5-11(14)6-10(7-15-2)13(9)17-12-3-4-16-8-12/h5-6,12,15H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine?
1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine has a molecular weight of 300.20 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 112620014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).