1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine

C18H18BrNO4 — CID 14565945

IUPAC1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine
SMILESCOc1cc(Br)c(CC/N=C/c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H18BrNO4/c1-21-16-8-13(14(19)9-17(16)22-2)5-6-20-10-12-3-4-15-18(7-12)24-11-23-15/h3-4,7-10H,5-6,11H2,1-2H3/b20-10+
InChIKeyQXQGVWPNQFADBO-KEBDBYFISA-N
MW392.25 g/mol
LogP3.86
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine

1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine (PubChem CID 14565945) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine
PubChem CID14565945
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine
SMILESCOc1cc(Br)c(CC/N=C/c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H18BrNO4/c1-21-16-8-13(14(19)9-17(16)22-2)5-6-20-10-12-3-4-15-18(7-12)24-11-23-15/h3-4,7-10H,5-6,11H2,1-2H3/b20-10+
InChIKeyQXQGVWPNQFADBO-KEBDBYFISA-N
XLogP3.86
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
CID 4118668
6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 102010457
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazine
CID 168529757
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 1378416
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
CID 66544872
1-(1,3-benzodioxol-5-yl)-N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]methanimine
CID 4552064
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,4-dimethoxybenzenesulfonamide
CID 25237237
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126054556

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine (CID 14565945) is 1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine is COc1cc(Br)c(CC/N=C/c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine?
The InChIKey is QXQGVWPNQFADBO-KEBDBYFISA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-21-16-8-13(14(19)9-17(16)22-2)5-6-20-10-12-3-4-15-18(7-12)24-11-23-15/h3-4,7-10H,5-6,11H2,1-2H3/b20-10+.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine?
1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine has a molecular weight of 392.25 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine is sourced from PubChem (CID 14565945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).