3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile

C13H18BrN3 — CID 82712882

IUPAC3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
SMILESCC(C)N(C)CCNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H18BrN3/c1-10(2)17(3)7-6-16-13-5-4-11(9-15)8-12(13)14/h4-5,8,10,16H,6-7H2,1-3H3
InChIKeyZRMXHTZGFBALBZ-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.07
Rot. Bonds5

About 3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile

3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile (PubChem CID 82712882) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
PubChem CID82712882
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
SMILESCC(C)N(C)CCNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H18BrN3/c1-10(2)17(3)7-6-16-13-5-4-11(9-15)8-12(13)14/h4-5,8,10,16H,6-7H2,1-3H3
InChIKeyZRMXHTZGFBALBZ-UHFFFAOYSA-N
XLogP3.07
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
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3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
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3-bromo-4-(5-methoxypentylamino)benzonitrile
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3-bromo-4-(prop-2-ynylamino)benzonitrile
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3-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile (CID 82712882) is 3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile is CC(C)N(C)CCNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
The InChIKey is ZRMXHTZGFBALBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-10(2)17(3)7-6-16-13-5-4-11(9-15)8-12(13)14/h4-5,8,10,16H,6-7H2,1-3H3.
What are the key properties of 3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile?
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile has a molecular weight of 296.21 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile is sourced from PubChem (CID 82712882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).