N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine

C11H18BrN3 — CID 66568578

IUPACN'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CCN)Cc1ccc(Br)nc1
InChIInChI=1S/C11H18BrN3/c1-9(2)15(6-5-13)8-10-3-4-11(12)14-7-10/h3-4,7,9H,5-6,8,13H2,1-2H3
InChIKeyXTOORNRHUWOSDG-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.01
Rot. Bonds5

About N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine

N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 66568578) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID66568578
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC NameN'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CCN)Cc1ccc(Br)nc1
InChIInChI=1S/C11H18BrN3/c1-9(2)15(6-5-13)8-10-3-4-11(12)14-7-10/h3-4,7,9H,5-6,8,13H2,1-2H3
InChIKeyXTOORNRHUWOSDG-UHFFFAOYSA-N
XLogP2.01
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-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 N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine (CID 66568578) is N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine is CC(C)N(CCN)Cc1ccc(Br)nc1.
What is the InChIKey of N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is XTOORNRHUWOSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-9(2)15(6-5-13)8-10-3-4-11(12)14-7-10/h3-4,7,9H,5-6,8,13H2,1-2H3.
What are the key properties of N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 272.19 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-bromo-3-pyridinyl)methyl]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 66568578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).