N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline

C16H16BrNO3 — CID 43143807

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline
SMILESCCOc1ccccc1NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C16H16BrNO3/c1-2-19-14-6-4-3-5-13(14)18-9-11-7-12(17)16-15(8-11)20-10-21-16/h3-8,18H,2,9-10H2,1H3
InChIKeyZDWJGQCMEMIQTP-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.19
Rot. Bonds5

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline (PubChem CID 43143807) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline
PubChem CID43143807
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline
SMILESCCOc1ccccc1NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C16H16BrNO3/c1-2-19-14-6-4-3-5-13(14)18-9-11-7-12(17)16-15(8-11)20-10-21-16/h3-8,18H,2,9-10H2,1H3
InChIKeyZDWJGQCMEMIQTP-UHFFFAOYSA-N
XLogP4.19
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 30612118
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline
CID 62865767
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
CID 54949952
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethoxypyridin-3-amine
CID 43706361
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1H-indazol-4-amine
CID 60932500
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1H-indazol-7-amine
CID 43730935

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline (CID 43143807) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline is CCOc1ccccc1NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline?
The InChIKey is ZDWJGQCMEMIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-2-19-14-6-4-3-5-13(14)18-9-11-7-12(17)16-15(8-11)20-10-21-16/h3-8,18H,2,9-10H2,1H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline has a molecular weight of 350.21 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline is sourced from PubChem (CID 43143807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).