3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide

C11H17BrN4 — CID 114869127

IUPAC3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)c1cc(C)c(Br)cn1
InChIInChI=1S/C11H17BrN4/c1-7-4-11(15-6-9(7)12)16(3)8(2)5-10(13)14/h4,6,8H,5H2,1-3H3,(H3,13,14)
InChIKeyBSEDGKOEEIIZEY-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.30
Rot. Bonds4

About 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide

3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide (PubChem CID 114869127) has the molecular formula C11H17BrN4 and a molecular weight of 285.19 g/mol. Its IUPAC name is 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide.

Molecular Properties

Compound Name3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide
PubChem CID114869127
Molecular FormulaC11H17BrN4
Molecular Weight285.19 g/mol
Exact Mass284.06
IUPAC Name3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)c1cc(C)c(Br)cn1
InChIInChI=1S/C11H17BrN4/c1-7-4-11(15-6-9(7)12)16(3)8(2)5-10(13)14/h4,6,8H,5H2,1-3H3,(H3,13,14)
InChIKeyBSEDGKOEEIIZEY-UHFFFAOYSA-N
XLogP2.30
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide?
The IUPAC name of 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide (CID 114869127) is 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide.
What is the SMILES notation for 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide?
The canonical SMILES for 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide is [H]/N=C(\N)CC(C)N(C)c1cc(C)c(Br)cn1.
What is the InChIKey of 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide?
The InChIKey is BSEDGKOEEIIZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4/c1-7-4-11(15-6-9(7)12)16(3)8(2)5-10(13)14/h4,6,8H,5H2,1-3H3,(H3,13,14).
What are the key properties of 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide?
3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide has a molecular weight of 285.19 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]butanimidamide is sourced from PubChem (CID 114869127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).