2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

C13H22BrN3 — CID 112582243

IUPAC2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCc1cccc(Br)n1
InChIInChI=1S/C13H22BrN3/c1-10(2)12(9-17(3)4)15-8-11-6-5-7-13(14)16-11/h5-7,10,12,15H,8-9H2,1-4H3
InChIKeyMKUZWFPASWYQAD-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.52
Rot. Bonds6

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

2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 112582243) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID112582243
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCc1cccc(Br)n1
InChIInChI=1S/C13H22BrN3/c1-10(2)12(9-17(3)4)15-8-11-6-5-7-13(14)16-11/h5-7,10,12,15H,8-9H2,1-4H3
InChIKeyMKUZWFPASWYQAD-UHFFFAOYSA-N
XLogP2.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-4-methylpentan-2-amine
CID 112581921
N-[(6-bromo-2-pyridinyl)methyl]hexan-2-amine
CID 112582303
2-N-[(6-methoxypyridazin-3-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 114268584
1-N,1-N-dimethyl-2-N-[(6-methyl-2-pyridinyl)methyl]propane-1,2-diamine
CID 82939144
2-[(6-bromo-2-pyridinyl)methylamino]-N-methylpropanamide
CID 112582236
N-[(6-bromo-2-pyridinyl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine
CID 113357896
(1R)-N-[(6-bromo-2-pyridinyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 103936797
1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine
CID 115937764
N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 112582004
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
N-[(6-bromo-2-pyridinyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 112582155
N-[(6-bromo-2-pyridinyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 112582241

Frequently Asked Questions

What is the IUPAC name of 2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 112582243) is 2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(C)C(CN(C)C)NCc1cccc(Br)n1.
What is the InChIKey of 2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is MKUZWFPASWYQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-10(2)12(9-17(3)4)15-8-11-6-5-7-13(14)16-11/h5-7,10,12,15H,8-9H2,1-4H3.
What are the key properties of 2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 300.24 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(6-bromo-2-pyridinyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 112582243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).