2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile

C13H13BrN4 — CID 107276228

IUPAC2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
SMILESCn1ccnc1CCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H13BrN4/c1-18-7-6-17-13(18)4-5-16-11-3-2-10(9-15)12(14)8-11/h2-3,6-8,16H,4-5H2,1H3
InChIKeyOCZRXEMWBQLIMD-UHFFFAOYSA-N
MW305.18 g/mol
LogP2.71
Rot. Bonds4

About 2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile

2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile (PubChem CID 107276228) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
PubChem CID107276228
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
SMILESCn1ccnc1CCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H13BrN4/c1-18-7-6-17-13(18)4-5-16-11-3-2-10(9-15)12(14)8-11/h2-3,6-8,16H,4-5H2,1H3
InChIKeyOCZRXEMWBQLIMD-UHFFFAOYSA-N
XLogP2.71
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 63081748
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile
CID 55058112
4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527511
3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527460
4-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527491
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline
CID 114527448
3-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 61212795
4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527453
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 107276357

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile (CID 107276228) is 2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile is Cn1ccnc1CCNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The InChIKey is OCZRXEMWBQLIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c1-18-7-6-17-13(18)4-5-16-11-3-2-10(9-15)12(14)8-11/h2-3,6-8,16H,4-5H2,1H3.
What are the key properties of 2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile has a molecular weight of 305.18 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 107276228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).