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

C15H24BrN3 — CID 63620691

IUPAC2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline
SMILESCN1CCN(CCNc2ccccc2Br)CC1(C)C
InChIInChI=1S/C15H24BrN3/c1-15(2)12-19(11-10-18(15)3)9-8-17-14-7-5-4-6-13(14)16/h4-7,17H,8-12H2,1-3H3
InChIKeySCVPWMNOCLWGTF-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.89
Rot. Bonds4

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

2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline (PubChem CID 63620691) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline
PubChem CID63620691
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline
SMILESCN1CCN(CCNc2ccccc2Br)CC1(C)C
InChIInChI=1S/C15H24BrN3/c1-15(2)12-19(11-10-18(15)3)9-8-17-14-7-5-4-6-13(14)16/h4-7,17H,8-12H2,1-3H3
InChIKeySCVPWMNOCLWGTF-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline (CID 63620691) is 2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline is CN1CCN(CCNc2ccccc2Br)CC1(C)C.
What is the InChIKey of 2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline?
The InChIKey is SCVPWMNOCLWGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-15(2)12-19(11-10-18(15)3)9-8-17-14-7-5-4-6-13(14)16/h4-7,17H,8-12H2,1-3H3.
What are the key properties of 2-bromo-N-[2-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline?
2-bromo-N-[2-(3,3,4-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-(3,3,4-trimethylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 63620691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).