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

C16H24BrN3O — CID 82956629

IUPAC3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCCNC(C)c1cc(Br)ccc1N(CCC#N)CCOC
InChIInChI=1S/C16H24BrN3O/c1-4-19-13(2)15-12-14(17)6-7-16(15)20(9-5-8-18)10-11-21-3/h6-7,12-13,19H,4-5,9-11H2,1-3H3
InChIKeyPUXFAXGZRWVTFW-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.49
Rot. Bonds9

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

3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile (PubChem CID 82956629) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile
PubChem CID82956629
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCCNC(C)c1cc(Br)ccc1N(CCC#N)CCOC
InChIInChI=1S/C16H24BrN3O/c1-4-19-13(2)15-12-14(17)6-7-16(15)20(9-5-8-18)10-11-21-3/h6-7,12-13,19H,4-5,9-11H2,1-3H3
InChIKeyPUXFAXGZRWVTFW-UHFFFAOYSA-N
XLogP3.49
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[1-(ethylamino)ethyl]-N-(3-methoxypropyl)-N-methylaniline
CID 82967945
3-[4-bromo-N-ethyl-2-[1-(methylamino)ethyl]anilino]propanenitrile
CID 82968144
2-[1-(ethylamino)ethyl]-4-fluoro-N,N-bis(2-methoxyethyl)aniline
CID 61418293
3-[2-acetyl-5-bromo-N-(2-methoxyethyl)anilino]propanenitrile
CID 82966580
4-bromo-N-ethyl-2-[1-(ethylamino)ethyl]-N-(2-methylpropyl)aniline
CID 82972419
3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile
CID 82968217
2-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]ethanol
CID 82971726
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-pentan-3-ylaniline
CID 82971800
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline
CID 82956018
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 82968175
1-[4-bromo-2-(2-methoxyethoxy)phenyl]-N-ethylethanamine
CID 82976363
5-bromo-N,N-diethyl-2-[1-(ethylamino)ethyl]aniline
CID 82971768

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile (CID 82956629) is 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile is CCNC(C)c1cc(Br)ccc1N(CCC#N)CCOC.
What is the InChIKey of 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile?
The InChIKey is PUXFAXGZRWVTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-4-19-13(2)15-12-14(17)6-7-16(15)20(9-5-8-18)10-11-21-3/h6-7,12-13,19H,4-5,9-11H2,1-3H3.
What are the key properties of 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile?
3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile has a molecular weight of 354.29 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile is sourced from PubChem (CID 82956629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).