3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide

C12H20BrN3 — CID 11822232

IUPAC3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide
SMILESC[N+]1(C)CCN(c2cccc(N)c2)CC1.[Br-]
InChIInChI=1S/C12H20N3.BrH/c1-15(2)8-6-14(7-9-15)12-5-3-4-11(13)10-12;/h3-5,10H,6-9,13H2,1-2H3;1H/q+1;/p-1
InChIKeyAVWSWLHOJQKQTP-UHFFFAOYSA-M
MW286.22 g/mol
LogP-1.83
Rot. Bonds1

About 3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide

3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide (PubChem CID 11822232) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide.

Molecular Properties

Compound Name3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide
PubChem CID11822232
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide
SMILESC[N+]1(C)CCN(c2cccc(N)c2)CC1.[Br-]
InChIInChI=1S/C12H20N3.BrH/c1-15(2)8-6-14(7-9-15)12-5-3-4-11(13)10-12;/h3-5,10H,6-9,13H2,1-2H3;1H/q+1;/p-1
InChIKeyAVWSWLHOJQKQTP-UHFFFAOYSA-M
XLogP-1.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide?
The IUPAC name of 3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide (CID 11822232) is 3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide.
What is the SMILES notation for 3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide?
The canonical SMILES for 3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide is C[N+]1(C)CCN(c2cccc(N)c2)CC1.[Br-].
What is the InChIKey of 3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide?
The InChIKey is AVWSWLHOJQKQTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N3.BrH/c1-15(2)8-6-14(7-9-15)12-5-3-4-11(13)10-12;/h3-5,10H,6-9,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide?
3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide has a molecular weight of 286.22 g/mol, XLogP of -1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpiperazin-4-ium-1-yl)aniline bromide is sourced from PubChem (CID 11822232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).