3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile

C13H18BrN3 — CID 64995711

IUPAC3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESCC(CBr)CN(CCC#N)Cc1cccnc1
InChIInChI=1S/C13H18BrN3/c1-12(8-14)10-17(7-3-5-15)11-13-4-2-6-16-9-13/h2,4,6,9,12H,3,7-8,10-11H2,1H3
InChIKeyGOBJKICTDWOOOP-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.83
Rot. Bonds7

About 3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile

3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 64995711) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID64995711
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESCC(CBr)CN(CCC#N)Cc1cccnc1
InChIInChI=1S/C13H18BrN3/c1-12(8-14)10-17(7-3-5-15)11-13-4-2-6-16-9-13/h2,4,6,9,12H,3,7-8,10-11H2,1H3
InChIKeyGOBJKICTDWOOOP-UHFFFAOYSA-N
XLogP2.83
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64758935
3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 65013487
3-[3-phenylpropyl(pyridin-3-ylmethyl)amino]propanenitrile
CID 74229300
4-[[2-cyanoethyl(pyridin-3-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 63885763
3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43168952
3-[2-(cyclopropylamino)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61386099
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2,2-dimethylpropanehydrazide
CID 79626812
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80610163
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid
CID 77102304
3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43443738
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 62213274
3-[3-(2-methoxyphenyl)prop-2-enyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 3780782

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile (CID 64995711) is 3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile is CC(CBr)CN(CCC#N)Cc1cccnc1.
What is the InChIKey of 3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is GOBJKICTDWOOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-12(8-14)10-17(7-3-5-15)11-13-4-2-6-16-9-13/h2,4,6,9,12H,3,7-8,10-11H2,1H3.
What are the key properties of 3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 296.21 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 64995711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).