3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile

C12H14Br2N2 — CID 107081827

IUPAC3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1cc(Br)ccc1CBr
InChIInChI=1S/C12H14Br2N2/c1-2-16(7-3-6-15)12-8-11(14)5-4-10(12)9-13/h4-5,8H,2-3,7,9H2,1H3
InChIKeyFIFGGMMZTBSIKF-UHFFFAOYSA-N
MW346.07 g/mol
LogP4.08
Rot. Bonds5

About 3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile

3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile (PubChem CID 107081827) has the molecular formula C12H14Br2N2 and a molecular weight of 346.07 g/mol. Its IUPAC name is 3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile.

Molecular Properties

Compound Name3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile
PubChem CID107081827
Molecular FormulaC12H14Br2N2
Molecular Weight346.07 g/mol
Exact Mass343.95
IUPAC Name3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1cc(Br)ccc1CBr
InChIInChI=1S/C12H14Br2N2/c1-2-16(7-3-6-15)12-8-11(14)5-4-10(12)9-13/h4-5,8H,2-3,7,9H2,1H3
InChIKeyFIFGGMMZTBSIKF-UHFFFAOYSA-N
XLogP4.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.07
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile
CID 82970933
3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile
CID 82968144
5-bromo-2-(bromomethyl)-N-(cyclopropylmethyl)-N-ethylaniline
CID 107083804
2-(aminomethyl)-5-bromo-N-ethyl-N-propylaniline
CID 43268985
5-bromo-N,N-diethyl-2-(methylaminomethyl)aniline
CID 43280334
3-[(2-amino-4-bromophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 114380436
5-bromo-N-ethyl-N-(2-methoxyethyl)-2-(methylaminomethyl)aniline
CID 54949226
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
2-(2-aminoethyl)-5-bromo-N-butyl-N-ethylaniline
CID 63782694
3-(4-bromo-2-fluoro-N-hexylanilino)propanenitrile
CID 146003966
3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile
CID 114048051
3-bromo-5-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 102815852

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile?
The IUPAC name of 3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile (CID 107081827) is 3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile.
What is the SMILES notation for 3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile?
The canonical SMILES for 3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile is CCN(CCC#N)c1cc(Br)ccc1CBr.
What is the InChIKey of 3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile?
The InChIKey is FIFGGMMZTBSIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2/c1-2-16(7-3-6-15)12-8-11(14)5-4-10(12)9-13/h4-5,8H,2-3,7,9H2,1H3.
What are the key properties of 3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile?
3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile has a molecular weight of 346.07 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile is sourced from PubChem (CID 107081827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).