(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine

C13H16BrN3O2 — CID 9058519

IUPAC(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C\c2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C13H16BrN3O2/c1-16-2-4-17(5-3-16)15-8-10-6-12-13(7-11(10)14)19-9-18-12/h6-8H,2-5,9H2,1H3/b15-8-
InChIKeyBPNVGVLTVWJASJ-NVNXTCNLSA-N
MW326.19 g/mol
LogP1.76
Rot. Bonds2

About (Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine

(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 9058519) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is (Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID9058519
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C\c2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C13H16BrN3O2/c1-16-2-4-17(5-3-16)15-8-10-6-12-13(7-11(10)14)19-9-18-12/h6-8H,2-5,9H2,1H3/b15-8-
InChIKeyBPNVGVLTVWJASJ-NVNXTCNLSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
CID 6894202
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-methylmethanamine
CID 11054766
1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine
CID 3626504
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-bromo-4-methylphenyl)methanimine
CID 1377883
5-bromo-6-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 166445962
6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126294615
4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461528
1-(2-methoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 23763054
1-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 2343708
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 3706449
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5431103

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine (CID 9058519) is (Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine is CN1CCN(/N=C\c2cc3c(cc2Br)OCO3)CC1.
What is the InChIKey of (Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is BPNVGVLTVWJASJ-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-16-2-4-17(5-3-16)15-8-10-6-12-13(7-11(10)14)19-9-18-12/h6-8H,2-5,9H2,1H3/b15-8-.
What are the key properties of (Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine?
(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 326.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 9058519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).