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

C14H10BrCl2NO2 — CID 43168123

IUPAC4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
SMILESClc1cc(Br)ccc1NCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H10BrCl2NO2/c15-9-1-2-12(10(16)5-9)18-6-8-3-11(17)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyPKTRZVBBQSGRBD-UHFFFAOYSA-N
MW375.05 g/mol
LogP5.10
Rot. Bonds3

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

4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline (PubChem CID 43168123) has the molecular formula C14H10BrCl2NO2 and a molecular weight of 375.05 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
PubChem CID43168123
Molecular FormulaC14H10BrCl2NO2
Molecular Weight375.05 g/mol
Exact Mass372.93
IUPAC Name4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
SMILESClc1cc(Br)ccc1NCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C14H10BrCl2NO2/c15-9-1-2-12(10(16)5-9)18-6-8-3-11(17)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyPKTRZVBBQSGRBD-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

4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
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-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
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-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-2-chloroaniline
CID 114076417
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
CID 66351906
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
CID 43168236

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline?
The IUPAC name of 4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline (CID 43168123) is 4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline is Clc1cc(Br)ccc1NCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline?
The InChIKey is PKTRZVBBQSGRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO2/c15-9-1-2-12(10(16)5-9)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 4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline?
4-bromo-2-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 4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline is sourced from PubChem (CID 43168123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).