4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline

C17H20BrN3 — CID 65341789

IUPAC4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline
SMILESCN1CCN(c2cc(Br)ccc2N)C(c2ccccc2)C1
InChIInChI=1S/C17H20BrN3/c1-20-9-10-21(16-11-14(18)7-8-15(16)19)17(12-20)13-5-3-2-4-6-13/h2-8,11,17H,9-10,12,19H2,1H3
InChIKeyDWQQHQYXNNLUID-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.52
Rot. Bonds2

About 4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline

4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline (PubChem CID 65341789) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline
PubChem CID65341789
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC Name4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline
SMILESCN1CCN(c2cc(Br)ccc2N)C(c2ccccc2)C1
InChIInChI=1S/C17H20BrN3/c1-20-9-10-21(16-11-14(18)7-8-15(16)19)17(12-20)13-5-3-2-4-6-13/h2-8,11,17H,9-10,12,19H2,1H3
InChIKeyDWQQHQYXNNLUID-UHFFFAOYSA-N
XLogP3.52
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline?
The IUPAC name of 4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline (CID 65341789) is 4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline.
What is the SMILES notation for 4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline?
The canonical SMILES for 4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline is CN1CCN(c2cc(Br)ccc2N)C(c2ccccc2)C1.
What is the InChIKey of 4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline?
The InChIKey is DWQQHQYXNNLUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c1-20-9-10-21(16-11-14(18)7-8-15(16)19)17(12-20)13-5-3-2-4-6-13/h2-8,11,17H,9-10,12,19H2,1H3.
What are the key properties of 4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline?
4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline has a molecular weight of 346.27 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-methyl-2-phenylpiperazin-1-yl)aniline is sourced from PubChem (CID 65341789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).