3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine

C11H16BrN3O2 — CID 104506484

IUPAC3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine
SMILESCc1c(N)cnc(NCC2COCCO2)c1Br
InChIInChI=1S/C11H16BrN3O2/c1-7-9(13)5-15-11(10(7)12)14-4-8-6-16-2-3-17-8/h5,8H,2-4,6,13H2,1H3,(H,14,15)
InChIKeyHIANDPZTTUMBMK-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.56
Rot. Bonds3

About 3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine

3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine (PubChem CID 104506484) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine.

Molecular Properties

Compound Name3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine
PubChem CID104506484
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine
SMILESCc1c(N)cnc(NCC2COCCO2)c1Br
InChIInChI=1S/C11H16BrN3O2/c1-7-9(13)5-15-11(10(7)12)14-4-8-6-16-2-3-17-8/h5,8H,2-4,6,13H2,1H3,(H,14,15)
InChIKeyHIANDPZTTUMBMK-UHFFFAOYSA-N
XLogP1.56
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine
CID 104506777
3-bromo-N-(1,4-dioxan-2-ylmethyl)-5-methylpyridin-2-amine
CID 105366774
5-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluoropyridin-2-amine
CID 104923956
5-bromo-N-(1,4-dioxan-2-ylmethyl)pyrimidin-4-amine
CID 66340765
5-amino-6-(1,4-dioxan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81440048
3-bromo-2-N-ethyl-4-methylpyridine-2,5-diamine
CID 104506234
2-tert-butyl-4-N-(1,4-dioxan-2-ylmethyl)-5-methylpyrimidine-4,6-diamine
CID 80986815
3-bromo-4-methyl-2-N-(oxan-4-yl)pyridine-2,5-diamine
CID 104506459
3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine
CID 113489304
5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80796894
2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine
CID 115550175
3-bromo-4-methyl-2-N-(3,3,3-trifluoropropyl)pyridine-2,5-diamine
CID 104506832

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine?
The IUPAC name of 3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine (CID 104506484) is 3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine.
What is the SMILES notation for 3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine?
The canonical SMILES for 3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine is Cc1c(N)cnc(NCC2COCCO2)c1Br.
What is the InChIKey of 3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine?
The InChIKey is HIANDPZTTUMBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-7-9(13)5-15-11(10(7)12)14-4-8-6-16-2-3-17-8/h5,8H,2-4,6,13H2,1H3,(H,14,15).
What are the key properties of 3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine?
3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine has a molecular weight of 302.17 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine is sourced from PubChem (CID 104506484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).