2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline

C18H23BrN2 — CID 63533609

IUPAC2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
SMILESCNC(C)c1ccc(N(C)c2cc(C)cc(C)c2)c(Br)c1
InChIInChI=1S/C18H23BrN2/c1-12-8-13(2)10-16(9-12)21(5)18-7-6-15(11-17(18)19)14(3)20-4/h6-11,14,20H,1-5H3
InChIKeySDVYPGUSMLBQLM-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.11
Rot. Bonds4

About 2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline

2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline (PubChem CID 63533609) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
PubChem CID63533609
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
SMILESCNC(C)c1ccc(N(C)c2cc(C)cc(C)c2)c(Br)c1
InChIInChI=1S/C18H23BrN2/c1-12-8-13(2)10-16(9-12)21(5)18-7-6-15(11-17(18)19)14(3)20-4/h6-11,14,20H,1-5H3
InChIKeySDVYPGUSMLBQLM-UHFFFAOYSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(4-fluorophenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62912041
2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910434
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 63532074
N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62907620
2-bromo-N-ethyl-4-[1-(methylamino)ethyl]-N-propylaniline
CID 55133038
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660554
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(3-methylphenyl)aniline
CID 82967869
2-bromo-N-ethyl-N-(2-methoxyethyl)-4-[1-(methylamino)ethyl]aniline
CID 55131115
2-[1-(methylamino)ethyl]-5-(N,3,5-trimethylanilino)phenol
CID 79590960
(1R)-1-(3-bromo-4-chlorophenyl)-N-methylethanamine
CID 130682400
2-bromo-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910220
2-bromo-N-(furan-3-ylmethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62908366

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline?
The IUPAC name of 2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline (CID 63533609) is 2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline?
The canonical SMILES for 2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline is CNC(C)c1ccc(N(C)c2cc(C)cc(C)c2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline?
The InChIKey is SDVYPGUSMLBQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-12-8-13(2)10-16(9-12)21(5)18-7-6-15(11-17(18)19)14(3)20-4/h6-11,14,20H,1-5H3.
What are the key properties of 2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline?
2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline has a molecular weight of 347.30 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,5-dimethylphenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline is sourced from PubChem (CID 63533609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).