3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile

C15H22BrN3 — CID 82968217

IUPAC3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile
SMILESCCNC(C)c1cc(Br)ccc1N(C)CC(C)C#N
InChIInChI=1S/C15H22BrN3/c1-5-18-12(3)14-8-13(16)6-7-15(14)19(4)10-11(2)9-17/h6-8,11-12,18H,5,10H2,1-4H3
InChIKeySFJICTCGERVALJ-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.72
Rot. Bonds6

About 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile

3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile (PubChem CID 82968217) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile
PubChem CID82968217
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile
SMILESCCNC(C)c1cc(Br)ccc1N(C)CC(C)C#N
InChIInChI=1S/C15H22BrN3/c1-5-18-12(3)14-8-13(16)6-7-15(14)19(4)10-11(2)9-17/h6-8,11-12,18H,5,10H2,1-4H3
InChIKeySFJICTCGERVALJ-UHFFFAOYSA-N
XLogP3.72
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]ethanol
CID 82971726
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 82968175
4-bromo-N-methyl-N-(2-methylpropyl)-2-[1-(propylamino)ethyl]aniline
CID 82971713
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-pentan-3-ylaniline
CID 82971800
4-bromo-N-ethyl-2-[1-(ethylamino)ethyl]-N-(2-methylpropyl)aniline
CID 82972419
4-bromo-2-[1-(ethylamino)ethyl]-N-(3-methoxypropyl)-N-methylaniline
CID 82967945
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 82955256
4-bromo-N-ethyl-N-methyl-2-[1-(propylamino)ethyl]aniline
CID 82971405
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(pyridin-2-ylmethyl)aniline
CID 82955986
3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile
CID 82966966
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline
CID 82956018
3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile
CID 82956629

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile?
The IUPAC name of 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile (CID 82968217) is 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile?
The canonical SMILES for 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile is CCNC(C)c1cc(Br)ccc1N(C)CC(C)C#N.
What is the InChIKey of 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile?
The InChIKey is SFJICTCGERVALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-5-18-12(3)14-8-13(16)6-7-15(14)19(4)10-11(2)9-17/h6-8,11-12,18H,5,10H2,1-4H3.
What are the key properties of 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile?
3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile has a molecular weight of 324.27 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile is sourced from PubChem (CID 82968217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).