1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine

C9H13Br2N3 — CID 130608023

IUPAC1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNc1c(Br)cncc1Br
InChIInChI=1S/C9H13Br2N3/c1-9(2,12)5-14-8-6(10)3-13-4-7(8)11/h3-4H,5,12H2,1-2H3,(H,13,14)
InChIKeyKTIOMYMFEMBFIS-UHFFFAOYSA-N
MW323.03 g/mol
LogP2.76
Rot. Bonds3

About 1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine

1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine (PubChem CID 130608023) has the molecular formula C9H13Br2N3 and a molecular weight of 323.03 g/mol. Its IUPAC name is 1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine
PubChem CID130608023
Molecular FormulaC9H13Br2N3
Molecular Weight323.03 g/mol
Exact Mass320.95
IUPAC Name1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNc1c(Br)cncc1Br
InChIInChI=1S/C9H13Br2N3/c1-9(2,12)5-14-8-6(10)3-13-4-7(8)11/h3-4H,5,12H2,1-2H3,(H,13,14)
InChIKeyKTIOMYMFEMBFIS-UHFFFAOYSA-N
XLogP2.76
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.03
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine (CID 130608023) is 1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine is CC(C)(N)CNc1c(Br)cncc1Br.
What is the InChIKey of 1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine?
The InChIKey is KTIOMYMFEMBFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2N3/c1-9(2,12)5-14-8-6(10)3-13-4-7(8)11/h3-4H,5,12H2,1-2H3,(H,13,14).
What are the key properties of 1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine?
1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine has a molecular weight of 323.03 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,5-dibromo-4-pyridinyl)-2-methylpropane-1,2-diamine is sourced from PubChem (CID 130608023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).