2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline

C16H11Br2ClN2 — CID 115959445

IUPAC2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline
SMILESClc1ccc(NCc2ccc(Br)c3cccnc23)c(Br)c1
InChIInChI=1S/C16H11Br2ClN2/c17-13-5-3-10(16-12(13)2-1-7-20-16)9-21-15-6-4-11(19)8-14(15)18/h1-8,21H,9H2
InChIKeyLWJRJFUMRQEUIY-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.03
Rot. Bonds3

About 2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline

2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline (PubChem CID 115959445) has the molecular formula C16H11Br2ClN2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline
PubChem CID115959445
Molecular FormulaC16H11Br2ClN2
Molecular Weight426.54 g/mol
Exact Mass423.90
IUPAC Name2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline
SMILESClc1ccc(NCc2ccc(Br)c3cccnc23)c(Br)c1
InChIInChI=1S/C16H11Br2ClN2/c17-13-5-3-10(16-12(13)2-1-7-20-16)9-21-15-6-4-11(19)8-14(15)18/h1-8,21H,9H2
InChIKeyLWJRJFUMRQEUIY-UHFFFAOYSA-N
XLogP6.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromoquinolin-8-yl)methyl]-4-chloro-2-fluoroaniline
CID 115959158
N-[(5-bromoquinolin-8-yl)methyl]-2,5-dichloroaniline
CID 115958945
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-fluoroaniline
CID 115959082
N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline
CID 115958979
N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline
CID 115959088
4-bromo-2-chloro-N-[(5-chloroquinolin-8-yl)methyl]aniline
CID 115959103
4-bromo-N-[(5-bromoquinolin-8-yl)methyl]aniline
CID 115958989
N-[(5-bromoquinolin-8-yl)methyl]pyridin-3-amine
CID 112617652
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-6-fluoroaniline
CID 107598155
4-[(5-bromoquinolin-8-yl)methylamino]phenol
CID 115959175
N-[(5-bromoquinolin-8-yl)methyl]-4-fluoroaniline
CID 115958992
N-[(2-bromo-5-chlorophenyl)methyl]quinolin-5-amine
CID 66161429

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline?
The IUPAC name of 2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline (CID 115959445) is 2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline.
What is the SMILES notation for 2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline?
The canonical SMILES for 2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline is Clc1ccc(NCc2ccc(Br)c3cccnc23)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline?
The InChIKey is LWJRJFUMRQEUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2ClN2/c17-13-5-3-10(16-12(13)2-1-7-20-16)9-21-15-6-4-11(19)8-14(15)18/h1-8,21H,9H2.
What are the key properties of 2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline?
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline has a molecular weight of 426.54 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline is sourced from PubChem (CID 115959445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).