(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine

C17H15Br2NO2 — CID 10598453

IUPAC(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine
SMILESCN(C)/C(=C/c1cc2c(cc1Br)OCO2)c1ccccc1Br
InChIInChI=1S/C17H15Br2NO2/c1-20(2)15(12-5-3-4-6-13(12)18)7-11-8-16-17(9-14(11)19)22-10-21-16/h3-9H,10H2,1-2H3/b15-7+
InChIKeyPPZPTURWXPWQMX-VIZOYTHASA-N
MW425.12 g/mol
LogP5.00
Rot. Bonds3

About (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine

(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine (PubChem CID 10598453) has the molecular formula C17H15Br2NO2 and a molecular weight of 425.12 g/mol. Its IUPAC name is (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine.

Molecular Properties

Compound Name(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine
PubChem CID10598453
Molecular FormulaC17H15Br2NO2
Molecular Weight425.12 g/mol
Exact Mass422.95
IUPAC Name(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine
SMILESCN(C)/C(=C/c1cc2c(cc1Br)OCO2)c1ccccc1Br
InChIInChI=1S/C17H15Br2NO2/c1-20(2)15(12-5-3-4-6-13(12)18)7-11-8-16-17(9-14(11)19)22-10-21-16/h3-9H,10H2,1-2H3/b15-7+
InChIKeyPPZPTURWXPWQMX-VIZOYTHASA-N
XLogP5.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethenamine
CID 11248667
5-bromo-6-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 166445962
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-methylmethanamine
CID 11054766
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol
CID 6446427
(E)-1,2-bis(2-bromo-4,5-dimethoxyphenyl)-N,N-dimethylethenamine
CID 10696748
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 3103209
2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1-benzothiophen-3-one
CID 1001299
2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3125365
N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
CID 43548363
(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
CID 88567097
2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)ethanone
CID 86101978

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine?
The IUPAC name of (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine (CID 10598453) is (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine.
What is the SMILES notation for (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine?
The canonical SMILES for (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine is CN(C)/C(=C/c1cc2c(cc1Br)OCO2)c1ccccc1Br.
What is the InChIKey of (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine?
The InChIKey is PPZPTURWXPWQMX-VIZOYTHASA-N. The full InChI is InChI=1S/C17H15Br2NO2/c1-20(2)15(12-5-3-4-6-13(12)18)7-11-8-16-17(9-14(11)19)22-10-21-16/h3-9H,10H2,1-2H3/b15-7+.
What are the key properties of (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine?
(E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine has a molecular weight of 425.12 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-(2-bromophenyl)-N,N-dimethylethenamine is sourced from PubChem (CID 10598453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).