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

C14H10BrCl2NO2 — CID 81264046

IUPAC2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
SMILESClc1ccc(Br)c(NCc2cc(Cl)c3c(c2)OCO3)c1
InChIInChI=1S/C14H10BrCl2NO2/c15-10-2-1-9(16)5-12(10)18-6-8-3-11(17)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyMMAWUANYZOBLGA-UHFFFAOYSA-N
MW375.05 g/mol
LogP5.10
Rot. Bonds3

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

2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline (PubChem CID 81264046) has the molecular formula C14H10BrCl2NO2 and a molecular weight of 375.05 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
PubChem CID81264046
Molecular FormulaC14H10BrCl2NO2
Molecular Weight375.05 g/mol
Exact Mass372.93
IUPAC Name2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
SMILESClc1ccc(Br)c(NCc2cc(Cl)c3c(c2)OCO3)c1
InChIInChI=1S/C14H10BrCl2NO2/c15-10-2-1-9(16)5-12(10)18-6-8-3-11(17)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyMMAWUANYZOBLGA-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

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Related Compounds

2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
CID 43168236
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline
CID 43217408

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline (CID 81264046) is 2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline is Clc1ccc(Br)c(NCc2cc(Cl)c3c(c2)OCO3)c1.
What is the InChIKey of 2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline?
The InChIKey is MMAWUANYZOBLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO2/c15-10-2-1-9(16)5-12(10)18-6-8-3-11(17)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2.
What are the key properties of 2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline?
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline 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 2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline is sourced from PubChem (CID 81264046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).