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

C14H10Br2ClNO2 — CID 43347172

IUPAC4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
SMILESClc1cc(Br)ccc1NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H10Br2ClNO2/c15-9-1-2-12(11(17)5-9)18-6-8-3-10(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyQPTKSGJRGAWYQC-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.21
Rot. Bonds3

About 4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline

4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline (PubChem CID 43347172) has the molecular formula C14H10Br2ClNO2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline.

Molecular Properties

Compound Name4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
PubChem CID43347172
Molecular FormulaC14H10Br2ClNO2
Molecular Weight419.50 g/mol
Exact Mass416.88
IUPAC Name4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
SMILESClc1cc(Br)ccc1NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H10Br2ClNO2/c15-9-1-2-12(11(17)5-9)18-6-8-3-10(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyQPTKSGJRGAWYQC-UHFFFAOYSA-N
XLogP5.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline
CID 62865767
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
CID 52855529
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline?
The IUPAC name of 4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline (CID 43347172) is 4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline.
What is the SMILES notation for 4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline?
The canonical SMILES for 4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline is Clc1cc(Br)ccc1NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline?
The InChIKey is QPTKSGJRGAWYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClNO2/c15-9-1-2-12(11(17)5-9)18-6-8-3-10(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2.
What are the key properties of 4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline?
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline has a molecular weight of 419.50 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline is sourced from PubChem (CID 43347172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).