N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine

C17H16BrNO3 — CID 126102016

IUPACN-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
SMILESCCOc1cc2c(cc1/C=N/c1ccc(Br)c(C)c1)OCO2
InChIInChI=1S/C17H16BrNO3/c1-3-20-15-8-17-16(21-10-22-17)7-12(15)9-19-13-4-5-14(18)11(2)6-13/h4-9H,3,10H2,1-2H3/b19-9+
InChIKeyIFRZWXIREFCGFS-DJKKODMXSA-N
MW362.22 g/mol
LogP4.64
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine

N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine (PubChem CID 126102016) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
PubChem CID126102016
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC NameN-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
SMILESCCOc1cc2c(cc1/C=N/c1ccc(Br)c(C)c1)OCO2
InChIInChI=1S/C17H16BrNO3/c1-3-20-15-8-17-16(21-10-22-17)7-12(15)9-19-13-4-5-14(18)11(2)6-13/h4-9H,3,10H2,1-2H3/b19-9+
InChIKeyIFRZWXIREFCGFS-DJKKODMXSA-N
XLogP4.64
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 126111414
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-naphthalen-2-ylmethanimine
CID 126111239
N-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine
CID 126110552
4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-N-phenylaniline
CID 126103096
1-(6-ethoxy-1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 126106659
methyl 3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methylbenzoate
CID 126101193
N-(4-ethoxyphenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 778938
5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide
CID 126100905
4-chloro-3-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
CID 126106200
2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol
CID 137059390
N-(4-bromo-3-methylphenyl)-1-naphthalen-1-ylmethanimine
CID 2346219
2-(4-chlorophenoxy)-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126108927

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine (CID 126102016) is N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine is CCOc1cc2c(cc1/C=N/c1ccc(Br)c(C)c1)OCO2.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is IFRZWXIREFCGFS-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-3-20-15-8-17-16(21-10-22-17)7-12(15)9-19-13-4-5-14(18)11(2)6-13/h4-9H,3,10H2,1-2H3/b19-9+.
What are the key properties of N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine?
N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 362.22 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 126102016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).