5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline

C13H20BrN3 — CID 115238286

IUPAC5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline
SMILESCc1ccc(Br)cc1NCC1CNCCN1C
InChIInChI=1S/C13H20BrN3/c1-10-3-4-11(14)7-13(10)16-9-12-8-15-5-6-17(12)2/h3-4,7,12,15-16H,5-6,8-9H2,1-2H3
InChIKeyATNZYRFEVAORMA-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.07
Rot. Bonds3

About 5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline

5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline (PubChem CID 115238286) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline
PubChem CID115238286
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline
SMILESCc1ccc(Br)cc1NCC1CNCCN1C
InChIInChI=1S/C13H20BrN3/c1-10-3-4-11(14)7-13(10)16-9-12-8-15-5-6-17(12)2/h3-4,7,12,15-16H,5-6,8-9H2,1-2H3
InChIKeyATNZYRFEVAORMA-UHFFFAOYSA-N
XLogP2.07
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline (CID 115238286) is 5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline is Cc1ccc(Br)cc1NCC1CNCCN1C.
What is the InChIKey of 5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline?
The InChIKey is ATNZYRFEVAORMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-10-3-4-11(14)7-13(10)16-9-12-8-15-5-6-17(12)2/h3-4,7,12,15-16H,5-6,8-9H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline?
5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline has a molecular weight of 298.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-[(1-methylpiperazin-2-yl)methyl]aniline is sourced from PubChem (CID 115238286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).