3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine

C11H16BrN3O — CID 104506777

IUPAC3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine
SMILESCc1c(N)cnc(NCC2CCOC2)c1Br
InChIInChI=1S/C11H16BrN3O/c1-7-9(13)5-15-11(10(7)12)14-4-8-2-3-16-6-8/h5,8H,2-4,6,13H2,1H3,(H,14,15)
InChIKeyIHOQZJMPTGHFEC-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.18
Rot. Bonds3

About 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine

3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine (PubChem CID 104506777) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine.

Molecular Properties

Compound Name3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine
PubChem CID104506777
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine
SMILESCc1c(N)cnc(NCC2CCOC2)c1Br
InChIInChI=1S/C11H16BrN3O/c1-7-9(13)5-15-11(10(7)12)14-4-8-2-3-16-6-8/h5,8H,2-4,6,13H2,1H3,(H,14,15)
InChIKeyIHOQZJMPTGHFEC-UHFFFAOYSA-N
XLogP2.18
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine?
The IUPAC name of 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine (CID 104506777) is 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine.
What is the SMILES notation for 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine?
The canonical SMILES for 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine is Cc1c(N)cnc(NCC2CCOC2)c1Br.
What is the InChIKey of 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine?
The InChIKey is IHOQZJMPTGHFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-7-9(13)5-15-11(10(7)12)14-4-8-2-3-16-6-8/h5,8H,2-4,6,13H2,1H3,(H,14,15).
What are the key properties of 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine?
3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine has a molecular weight of 286.17 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine is sourced from PubChem (CID 104506777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).