2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline

C12H18BrN3 — CID 106701518

IUPAC2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline
SMILESCc1cc(N2CCN(C)CC2)cc(Br)c1N
InChIInChI=1S/C12H18BrN3/c1-9-7-10(8-11(13)12(9)14)16-5-3-15(2)4-6-16/h7-8H,3-6,14H2,1-2H3
InChIKeyFQNBBQZEDZOPJG-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.09
Rot. Bonds1

About 2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline

2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 106701518) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline
PubChem CID106701518
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline
SMILESCc1cc(N2CCN(C)CC2)cc(Br)c1N
InChIInChI=1S/C12H18BrN3/c1-9-7-10(8-11(13)12(9)14)16-5-3-15(2)4-6-16/h7-8H,3-6,14H2,1-2H3
InChIKeyFQNBBQZEDZOPJG-UHFFFAOYSA-N
XLogP2.09
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-6-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 83714543
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
4-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,6-dimethylaniline
CID 123813619
1-(3,5-difluoro-4-methylphenyl)-4-methylpiperazine;ethane
CID 177032628
1-(2-bromo-4,6-dimethylphenyl)-4-methylpiperazine
CID 139516195
5-bromo-4-methyl-2-(4-methylpiperazin-1-yl)pyridin-3-amine
CID 122502388
4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethylaniline
CID 123572056
1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine
CID 171329350
3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline
CID 80725422
2,4-dibromo-6-methylaniline;dihydrobromide
CID 175177436
5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 89293941
1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane
CID 178014100

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline (CID 106701518) is 2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline is Cc1cc(N2CCN(C)CC2)cc(Br)c1N.
What is the InChIKey of 2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is FQNBBQZEDZOPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-9-7-10(8-11(13)12(9)14)16-5-3-15(2)4-6-16/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline?
2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 284.20 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 106701518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).