2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline

C16H20BrN3 — CID 62908343

IUPAC2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline
SMILESCNC(C)c1ccc(N(C)Cc2cccnc2)c(Br)c1
InChIInChI=1S/C16H20BrN3/c1-12(18-2)14-6-7-16(15(17)9-14)20(3)11-13-5-4-8-19-10-13/h4-10,12,18H,11H2,1-3H3
InChIKeyZZPUTLUOKYZWIQ-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.76
Rot. Bonds5

About 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline

2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline (PubChem CID 62908343) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline
PubChem CID62908343
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline
SMILESCNC(C)c1ccc(N(C)Cc2cccnc2)c(Br)c1
InChIInChI=1S/C16H20BrN3/c1-12(18-2)14-6-7-16(15(17)9-14)20(3)11-13-5-4-8-19-10-13/h4-10,12,18H,11H2,1-3H3
InChIKeyZZPUTLUOKYZWIQ-UHFFFAOYSA-N
XLogP3.76
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934682
N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline
CID 43563488
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 63532074
2-bromo-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910220
4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 78934917
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 78934605
2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910434
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-(pyridin-4-ylmethyl)aniline
CID 55190467
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
CID 79476608
(1S)-1-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]ethanol
CID 63371061
2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline
CID 81147194
2-chloro-N-[(3-chlorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 63532231

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline (CID 62908343) is 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline is CNC(C)c1ccc(N(C)Cc2cccnc2)c(Br)c1.
What is the InChIKey of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is ZZPUTLUOKYZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-12(18-2)14-6-7-16(15(17)9-14)20(3)11-13-5-4-8-19-10-13/h4-10,12,18H,11H2,1-3H3.
What are the key properties of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline?
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 334.26 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 62908343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).