1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine

C11H18BrN3O — CID 106244122

IUPAC1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine
SMILESCOCC(N)CCNc1nccc(C)c1Br
InChIInChI=1S/C11H18BrN3O/c1-8-3-5-14-11(10(8)12)15-6-4-9(13)7-16-2/h3,5,9H,4,6-7,13H2,1-2H3,(H,14,15)
InChIKeyWWRGATTTZVXNRR-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.93
Rot. Bonds6

About 1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine

1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine (PubChem CID 106244122) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine
PubChem CID106244122
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine
SMILESCOCC(N)CCNc1nccc(C)c1Br
InChIInChI=1S/C11H18BrN3O/c1-8-3-5-14-11(10(8)12)15-6-4-9(13)7-16-2/h3,5,9H,4,6-7,13H2,1-2H3,(H,14,15)
InChIKeyWWRGATTTZVXNRR-UHFFFAOYSA-N
XLogP1.93
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-bromo-4-methyl-2-pyridinyl)amino]pentan-2-ol
CID 106129032
3-bromo-N-(2-chloroethyl)-4-methylpyridin-2-amine
CID 106878907
4-[(3-bromo-4-methyl-2-pyridinyl)amino]butan-1-ol
CID 106876006
N-(3-bromo-4-methyl-2-pyridinyl)-N',N'-diethylethane-1,2-diamine
CID 106875424
methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate
CID 106878486
3-bromo-N-(2,3-dimethylbutyl)-4-methylpyridin-2-amine
CID 106875769
3-bromo-N-(2-ethylbutyl)-4-methylpyridin-2-amine
CID 106875971
N-[3-(4-aminocyclohexyl)oxypropyl]-3-bromo-4-methylpyridin-2-amine
CID 106876136
N-[2-[(3-bromo-4-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 106875503
1-N-(1-ethylimidazol-2-yl)-4-methoxybutane-1,3-diamine
CID 106244489
1-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-methoxybutane-1,3-diamine
CID 106244472
2-[(3-hydroxy-4-methoxybutyl)amino]-4-methylpyridine-3-carboxylic acid
CID 114163853

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine?
The IUPAC name of 1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine (CID 106244122) is 1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine.
What is the SMILES notation for 1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine?
The canonical SMILES for 1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine is COCC(N)CCNc1nccc(C)c1Br.
What is the InChIKey of 1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine?
The InChIKey is WWRGATTTZVXNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-8-3-5-14-11(10(8)12)15-6-4-9(13)7-16-2/h3,5,9H,4,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine?
1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine has a molecular weight of 288.19 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromo-4-methyl-2-pyridinyl)-4-methoxybutane-1,3-diamine is sourced from PubChem (CID 106244122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).