3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine

C14H16BrN3O — CID 11551527

IUPAC3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine
SMILESCOc1ccc(Br)cc1CNc1ccc(C)nc1N
InChIInChI=1S/C14H16BrN3O/c1-9-3-5-12(14(16)18-9)17-8-10-7-11(15)4-6-13(10)19-2/h3-7,17H,8H2,1-2H3,(H2,16,18)
InChIKeyAPIGPJOXJBIBCZ-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.36
Rot. Bonds4

About 3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine

3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine (PubChem CID 11551527) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine
PubChem CID11551527
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine
SMILESCOc1ccc(Br)cc1CNc1ccc(C)nc1N
InChIInChI=1S/C14H16BrN3O/c1-9-3-5-12(14(16)18-9)17-8-10-7-11(15)4-6-13(10)19-2/h3-7,17H,8H2,1-2H3,(H2,16,18)
InChIKeyAPIGPJOXJBIBCZ-UHFFFAOYSA-N
XLogP3.36
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 115127457
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline
CID 107787860
N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
CID 43324015
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 63449111
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoroaniline
CID 107633175
4-bromo-2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410874
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 103477881
N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethoxyaniline
CID 43088137
6-bromo-N-[(2-methoxy-5-methylphenyl)methyl]-2-methylpyridin-3-amine
CID 104599975

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine?
The IUPAC name of 3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine (CID 11551527) is 3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine.
What is the SMILES notation for 3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine?
The canonical SMILES for 3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine is COc1ccc(Br)cc1CNc1ccc(C)nc1N.
What is the InChIKey of 3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine?
The InChIKey is APIGPJOXJBIBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-9-3-5-12(14(16)18-9)17-8-10-7-11(15)4-6-13(10)19-2/h3-7,17H,8H2,1-2H3,(H2,16,18).
What are the key properties of 3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine?
3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine has a molecular weight of 322.21 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine is sourced from PubChem (CID 11551527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).