4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline

C18H23BrN2 — CID 82956018

IUPAC4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline
SMILESCCNC(C)c1cc(Br)ccc1N(C)c1cccc(C)c1
InChIInChI=1S/C18H23BrN2/c1-5-20-14(3)17-12-15(19)9-10-18(17)21(4)16-8-6-7-13(2)11-16/h6-12,14,20H,5H2,1-4H3
InChIKeyXFIRJXGGEYGMBU-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.20
Rot. Bonds5

About 4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline

4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline (PubChem CID 82956018) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline.

Molecular Properties

Compound Name4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline
PubChem CID82956018
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline
SMILESCCNC(C)c1cc(Br)ccc1N(C)c1cccc(C)c1
InChIInChI=1S/C18H23BrN2/c1-5-20-14(3)17-12-15(19)9-10-18(17)21(4)16-8-6-7-13(2)11-16/h6-12,14,20H,5H2,1-4H3
InChIKeyXFIRJXGGEYGMBU-UHFFFAOYSA-N
XLogP5.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(3-methylphenyl)aniline
CID 82967869
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 82968175
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-pentan-3-ylaniline
CID 82971800
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-phenylaniline
CID 82972017
2-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]ethanol
CID 82971726
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
3-[4-bromo-2-[1-(ethylamino)ethyl]-N-methylanilino]-2-methylpropanenitrile
CID 82968217
1-[5-bromo-2-(2,4-dimethylphenoxy)phenyl]-N-ethylethanamine
CID 82956465
3-[4-bromo-2-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)anilino]propanenitrile
CID 82956629
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylcyclohexyl)aniline
CID 82954617
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(pyridin-2-ylmethyl)aniline
CID 82955986

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline?
The IUPAC name of 4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline (CID 82956018) is 4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline.
What is the SMILES notation for 4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline?
The canonical SMILES for 4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline is CCNC(C)c1cc(Br)ccc1N(C)c1cccc(C)c1.
What is the InChIKey of 4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline?
The InChIKey is XFIRJXGGEYGMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-5-20-14(3)17-12-15(19)9-10-18(17)21(4)16-8-6-7-13(2)11-16/h6-12,14,20H,5H2,1-4H3.
What are the key properties of 4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline?
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline has a molecular weight of 347.30 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylphenyl)aniline is sourced from PubChem (CID 82956018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).