3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline

C15H17BrN2O2 — CID 107633545

IUPAC3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline
SMILESCOc1ccnc(CNc2cccc(Br)c2C)c1OC
InChIInChI=1S/C15H17BrN2O2/c1-10-11(16)5-4-6-12(10)18-9-13-15(20-3)14(19-2)7-8-17-13/h4-8,18H,9H2,1-3H3
InChIKeyQULNHLIASIUELK-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.78
Rot. Bonds5

About 3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline

3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline (PubChem CID 107633545) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline
PubChem CID107633545
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline
SMILESCOc1ccnc(CNc2cccc(Br)c2C)c1OC
InChIInChI=1S/C15H17BrN2O2/c1-10-11(16)5-4-6-12(10)18-9-13-15(20-3)14(19-2)7-8-17-13/h4-8,18H,9H2,1-3H3
InChIKeyQULNHLIASIUELK-UHFFFAOYSA-N
XLogP3.78
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103478939
1-(2-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]methanamine
CID 103172321
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]benzonitrile
CID 103172165
N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103172115
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103172138
3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
CID 103818313
2-[(2-bromophenoxy)methyl]-3,4-dimethoxypyridine
CID 103172955
3-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylaniline
CID 107630358
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-fluoro-5-methylaniline
CID 103172567
3-bromo-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107630419
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylbutan-2-amine
CID 103172116

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline?
The IUPAC name of 3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline (CID 107633545) is 3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline?
The canonical SMILES for 3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline is COc1ccnc(CNc2cccc(Br)c2C)c1OC.
What is the InChIKey of 3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline?
The InChIKey is QULNHLIASIUELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-10-11(16)5-4-6-12(10)18-9-13-15(20-3)14(19-2)7-8-17-13/h4-8,18H,9H2,1-3H3.
What are the key properties of 3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline?
3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline has a molecular weight of 337.22 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylaniline is sourced from PubChem (CID 107633545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).