6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate

C12H21BF4N3O- — CID 88667918

IUPAC6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate
SMILESCOC1C=C(N2CCN(C)CC2)C=CC1N.F[B-](F)(F)F
InChIInChI=1S/C12H21N3O.BF4/c1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;2-1(3,4)5/h3-4,9,11-12H,5-8,13H2,1-2H3;/q;-1
InChIKeyXVDNLEBKWULNOH-UHFFFAOYSA-N
MW310.12 g/mol
LogP1.33
Rot. Bonds2

About 6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate

6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate (PubChem CID 88667918) has the molecular formula C12H21BF4N3O- and a molecular weight of 310.12 g/mol. Its IUPAC name is 6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate.

Molecular Properties

Compound Name6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate
PubChem CID88667918
Molecular FormulaC12H21BF4N3O-
Molecular Weight310.12 g/mol
Exact Mass310.17
IUPAC Name6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate
SMILESCOC1C=C(N2CCN(C)CC2)C=CC1N.F[B-](F)(F)F
InChIInChI=1S/C12H21N3O.BF4/c1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;2-1(3,4)5/h3-4,9,11-12H,5-8,13H2,1-2H3;/q;-1
InChIKeyXVDNLEBKWULNOH-UHFFFAOYSA-N
XLogP1.33
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.12
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate?
The IUPAC name of 6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate (CID 88667918) is 6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate.
What is the SMILES notation for 6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate?
The canonical SMILES for 6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate is COC1C=C(N2CCN(C)CC2)C=CC1N.F[B-](F)(F)F.
What is the InChIKey of 6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate?
The InChIKey is XVDNLEBKWULNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O.BF4/c1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;2-1(3,4)5/h3-4,9,11-12H,5-8,13H2,1-2H3;/q;-1.
What are the key properties of 6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate?
6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate has a molecular weight of 310.12 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine tetrafluoroborate is sourced from PubChem (CID 88667918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).