2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline

C13H10BrNO3 — CID 65342101

IUPAC2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline
SMILESNc1ccc(Br)cc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C13H10BrNO3/c14-8-1-3-10(15)12(5-8)18-9-2-4-11-13(6-9)17-7-16-11/h1-6H,7,15H2
InChIKeyLAYPJVHIPRDDEZ-UHFFFAOYSA-N
MW308.13 g/mol
LogP3.55
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline

2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline (PubChem CID 65342101) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline
PubChem CID65342101
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline
SMILESNc1ccc(Br)cc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C13H10BrNO3/c14-8-1-3-10(15)12(5-8)18-9-2-4-11-13(6-9)17-7-16-11/h1-6H,7,15H2
InChIKeyLAYPJVHIPRDDEZ-UHFFFAOYSA-N
XLogP3.55
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde
CID 43364678
1-[2-(1,3-benzodioxol-5-yloxy)-4-bromophenyl]-N-methylmethanamine
CID 43282407
2-(1,3-benzodioxol-5-yloxy)-4,5-dimethoxyaniline
CID 83005076
4-bromo-2-(4-methylphenoxy)aniline
CID 65342479
8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine
CID 103139764
2-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine
CID 63868415
(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine
CID 78937691
6-(1,3-benzodioxol-5-yloxy)-5-bromo-4-methylpyridin-3-amine
CID 104507278
4-bromo-2-(4-propan-2-ylphenoxy)aniline
CID 65342696
4-bromo-2-[3-(dimethylamino)phenoxy]aniline
CID 65342268
2-(6-bromonaphthalen-2-yl)oxy-4-fluoroaniline
CID 63456931
[2-(1,3-benzodioxol-5-yloxy)-4-methoxyphenyl]methanamine
CID 81298813

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline (CID 65342101) is 2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline is Nc1ccc(Br)cc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline?
The InChIKey is LAYPJVHIPRDDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c14-8-1-3-10(15)12(5-8)18-9-2-4-11-13(6-9)17-7-16-11/h1-6H,7,15H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline?
2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline has a molecular weight of 308.13 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline is sourced from PubChem (CID 65342101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).