2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline

C15H24BrN3 — CID 114540351

IUPAC2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline
SMILESCC1CN(CCNc2ccccc2Br)CC(C)N1C
InChIInChI=1S/C15H24BrN3/c1-12-10-19(11-13(2)18(12)3)9-8-17-15-7-5-4-6-14(15)16/h4-7,12-13,17H,8-11H2,1-3H3
InChIKeyZKJHNLMZJMEXGU-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.89
Rot. Bonds4

About 2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline

2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline (PubChem CID 114540351) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline
PubChem CID114540351
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline
SMILESCC1CN(CCNc2ccccc2Br)CC(C)N1C
InChIInChI=1S/C15H24BrN3/c1-12-10-19(11-13(2)18(12)3)9-8-17-15-7-5-4-6-14(15)16/h4-7,12-13,17H,8-11H2,1-3H3
InChIKeyZKJHNLMZJMEXGU-UHFFFAOYSA-N
XLogP2.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenylpiperazine
CID 7096
N-(2-(Dimethylamino)ethyl)aniline
CID 81206
1,2-Ethanediamine, N1,N1-diethyl-N2-phenyl-
CID 74271
3-(4-Phenylpiperazin-1-yl)propan-1-amine
CID 261297
2-Bromo-N,N-dimethylaniline
CID 136527
1-(2-Bromophenyl)-3-{2-[ethyl(phenyl)amino]ethyl}urea
CID 24768236
1-Phenylpiperazinium chloride
CID 75164
2-Methyl-1-phenylpiperazine
CID 98086
N-(2-bromophenyl)-2-[cyclohexyl(ethyl)amino]acetamide
CID 2404945
N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 53302872
Phenylpiperazine dihydrochloride
CID 77619
1-methyl-N-phenylpiperidin-4-amine
CID 89642

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline (CID 114540351) is 2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline is CC1CN(CCNc2ccccc2Br)CC(C)N1C.
What is the InChIKey of 2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline?
The InChIKey is ZKJHNLMZJMEXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-12-10-19(11-13(2)18(12)3)9-8-17-15-7-5-4-6-14(15)16/h4-7,12-13,17H,8-11H2,1-3H3.
What are the key properties of 2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline?
2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline has a molecular weight of 326.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 114540351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).