N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline

C16H12BrClN2 — CID 115958979

IUPACN-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline
SMILESClc1cccc(NCc2ccc(Br)c3cccnc23)c1
InChIInChI=1S/C16H12BrClN2/c17-15-7-6-11(16-14(15)5-2-8-19-16)10-20-13-4-1-3-12(18)9-13/h1-9,20H,10H2
InChIKeyBXLBGXAUUXUPJP-UHFFFAOYSA-N
MW347.64 g/mol
LogP5.26
Rot. Bonds3

About N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline

N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline (PubChem CID 115958979) has the molecular formula C16H12BrClN2 and a molecular weight of 347.64 g/mol. Its IUPAC name is N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline
PubChem CID115958979
Molecular FormulaC16H12BrClN2
Molecular Weight347.64 g/mol
Exact Mass345.99
IUPAC NameN-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline
SMILESClc1cccc(NCc2ccc(Br)c3cccnc23)c1
InChIInChI=1S/C16H12BrClN2/c17-15-7-6-11(16-14(15)5-2-8-19-16)10-20-13-4-1-3-12(18)9-13/h1-9,20H,10H2
InChIKeyBXLBGXAUUXUPJP-UHFFFAOYSA-N
XLogP5.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-chloroaniline
CID 115959445
N-[(5-bromoquinolin-8-yl)methyl]pyridin-3-amine
CID 112617652
N-[(5-bromoquinolin-8-yl)methyl]-2,5-dichloroaniline
CID 115958945
N-[(5-bromoquinolin-8-yl)methyl]-4-chloro-2-fluoroaniline
CID 115959158
4-bromo-N-[(5-bromoquinolin-8-yl)methyl]aniline
CID 115958989
5-[(3-chloroanilino)methyl]quinolin-8-ol
CID 698143
N-[(5-bromoquinolin-8-yl)methyl]-4-fluoroaniline
CID 115958992
4-[(5-bromoquinolin-8-yl)methylamino]phenol
CID 115959175
4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline
CID 115958965
N-[(5-bromoquinolin-8-yl)methyl]-3-chloro-2-fluoroaniline
CID 115959088
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-6-fluoroaniline
CID 107598155
2-bromo-N-[(5-bromoquinolin-8-yl)methyl]-4-fluoroaniline
CID 115959082

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline?
The IUPAC name of N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline (CID 115958979) is N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline.
What is the SMILES notation for N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline?
The canonical SMILES for N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline is Clc1cccc(NCc2ccc(Br)c3cccnc23)c1.
What is the InChIKey of N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline?
The InChIKey is BXLBGXAUUXUPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2/c17-15-7-6-11(16-14(15)5-2-8-19-16)10-20-13-4-1-3-12(18)9-13/h1-9,20H,10H2.
What are the key properties of N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline?
N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline has a molecular weight of 347.64 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline is sourced from PubChem (CID 115958979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).