3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile

C14H20BrN3 — CID 82968144

IUPAC3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(Br)cc1C(C)NC
InChIInChI=1S/C14H20BrN3/c1-4-18(9-5-8-16)14-7-6-12(15)10-13(14)11(2)17-3/h6-7,10-11,17H,4-5,9H2,1-3H3
InChIKeyNESLLTZSWODPOM-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.47
Rot. Bonds6

About 3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile

3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile (PubChem CID 82968144) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile
PubChem CID82968144
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(Br)cc1C(C)NC
InChIInChI=1S/C14H20BrN3/c1-4-18(9-5-8-16)14-7-6-12(15)10-13(14)11(2)17-3/h6-7,10-11,17H,4-5,9H2,1-3H3
InChIKeyNESLLTZSWODPOM-UHFFFAOYSA-N
XLogP3.47
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile
CID 82970933
4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline
CID 82968573
3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile
CID 82956629
3-[5-bromo-2-(bromomethyl)-N-ethylanilino]propanenitrile
CID 107081827
4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(pyridin-2-ylmethyl)aniline
CID 82953898
4-bromo-N-ethyl-2-[1-(ethylamino)ethyl]-N-(2-methylpropyl)aniline
CID 82972419
2-[4-bromo-2-[1-(methylamino)ethyl]-N-propan-2-ylanilino]ethanol
CID 82968844
3-[4-bromo-N-methyl-2-[1-(methylamino)ethyl]anilino]propan-1-ol
CID 114230292
2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline
CID 55133038
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-prop-2-enylaniline
CID 82968195
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-phenylaniline
CID 82972017
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(oxan-4-ylmethyl)aniline
CID 82968663

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile?
The IUPAC name of 3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile (CID 82968144) is 3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile.
What is the SMILES notation for 3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile?
The canonical SMILES for 3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile is CCN(CCC#N)c1ccc(Br)cc1C(C)NC.
What is the InChIKey of 3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile?
The InChIKey is NESLLTZSWODPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-4-18(9-5-8-16)14-7-6-12(15)10-13(14)11(2)17-3/h6-7,10-11,17H,4-5,9H2,1-3H3.
What are the key properties of 3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile?
3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile has a molecular weight of 310.24 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile is sourced from PubChem (CID 82968144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).