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

C14H10BrCl2NO2 — CID 43326664

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
SMILESClc1cccc(NCc2cc(Br)c3c(c2)OCO3)c1Cl
InChIInChI=1S/C14H10BrCl2NO2/c15-9-4-8(5-12-14(9)20-7-19-12)6-18-11-3-1-2-10(16)13(11)17/h1-5,18H,6-7H2
InChIKeyWFOPYVLYTIGPSY-UHFFFAOYSA-N
MW375.05 g/mol
LogP5.10
Rot. Bonds3

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

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline (PubChem CID 43326664) has the molecular formula C14H10BrCl2NO2 and a molecular weight of 375.05 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
PubChem CID43326664
Molecular FormulaC14H10BrCl2NO2
Molecular Weight375.05 g/mol
Exact Mass372.93
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
SMILESClc1cccc(NCc2cc(Br)c3c(c2)OCO3)c1Cl
InChIInChI=1S/C14H10BrCl2NO2/c15-9-4-8(5-12-14(9)20-7-19-12)6-18-11-3-1-2-10(16)13(11)17/h1-5,18H,6-7H2
InChIKeyWFOPYVLYTIGPSY-UHFFFAOYSA-N
XLogP5.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.05
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
CID 43580238
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline
CID 43143807
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1H-indazol-7-amine
CID 43730935
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1H-indazol-4-amine
CID 60932500
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline
CID 113483253
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline (CID 43326664) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline is Clc1cccc(NCc2cc(Br)c3c(c2)OCO3)c1Cl.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline?
The InChIKey is WFOPYVLYTIGPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO2/c15-9-4-8(5-12-14(9)20-7-19-12)6-18-11-3-1-2-10(16)13(11)17/h1-5,18H,6-7H2.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline has a molecular weight of 375.05 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline is sourced from PubChem (CID 43326664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).