N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine

C13H22BrN3 — CID 113409255

IUPACN'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CNCCN(C)Cc1ccc(Br)cn1
InChIInChI=1S/C13H22BrN3/c1-11(2)8-15-6-7-17(3)10-13-5-4-12(14)9-16-13/h4-5,9,11,15H,6-8,10H2,1-3H3
InChIKeyMPQGMKFCHISFKE-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.52
Rot. Bonds7

About N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine

N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 113409255) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
PubChem CID113409255
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC NameN'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CNCCN(C)Cc1ccc(Br)cn1
InChIInChI=1S/C13H22BrN3/c1-11(2)8-15-6-7-17(3)10-13-5-4-12(14)9-16-13/h4-5,9,11,15H,6-8,10H2,1-3H3
InChIKeyMPQGMKFCHISFKE-UHFFFAOYSA-N
XLogP2.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-pyridinyl)methyl]-N-methylbutan-1-amine
CID 115622395
N-[(5-bromo-2-pyridinyl)methyl]-3,3,3-trifluoro-N-methylpropan-1-amine
CID 115622453
N'-(5-bromopyrimidin-2-yl)-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 63873230
3-(5-bromo-2-pyridinyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 104810436
5-bromo-N-[(5-bromo-2-pyridinyl)methyl]-N-methylpentan-1-amine
CID 107204834
N-[(5-bromo-2-pyridinyl)methyl]-N-methyl-2-methylsulfonylethanamine
CID 115622483
N'-[2-(4-bromophenoxy)ethyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62593126
N'-methyl-N-(2-methylpropyl)-N'-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 79267629
N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62413226
N'-methyl-N-(2-methylpropyl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 62433942
N-[(5-bromo-2-pyridinyl)methyl]-N,4-dimethylpentan-2-amine
CID 115622616
N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 107951092

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine (CID 113409255) is N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine is CC(C)CNCCN(C)Cc1ccc(Br)cn1.
What is the InChIKey of N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is MPQGMKFCHISFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-11(2)8-15-6-7-17(3)10-13-5-4-12(14)9-16-13/h4-5,9,11,15H,6-8,10H2,1-3H3.
What are the key properties of N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 300.24 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 113409255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).