4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline

C17H14BrClN2 — CID 115958965

IUPAC4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline
SMILESCc1cc(NCc2ccc(Cl)c3cccnc23)ccc1Br
InChIInChI=1S/C17H14BrClN2/c1-11-9-13(5-6-15(11)18)21-10-12-4-7-16(19)14-3-2-8-20-17(12)14/h2-9,21H,10H2,1H3
InChIKeyBVVSFKSVPNCIJI-UHFFFAOYSA-N
MW361.67 g/mol
LogP5.57
Rot. Bonds3

About 4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline

4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline (PubChem CID 115958965) has the molecular formula C17H14BrClN2 and a molecular weight of 361.67 g/mol. Its IUPAC name is 4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline
PubChem CID115958965
Molecular FormulaC17H14BrClN2
Molecular Weight361.67 g/mol
Exact Mass360.00
IUPAC Name4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline
SMILESCc1cc(NCc2ccc(Cl)c3cccnc23)ccc1Br
InChIInChI=1S/C17H14BrClN2/c1-11-9-13(5-6-15(11)18)21-10-12-4-7-16(19)14-3-2-8-20-17(12)14/h2-9,21H,10H2,1H3
InChIKeyBVVSFKSVPNCIJI-UHFFFAOYSA-N
XLogP5.57
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.67
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(5-chloroquinolin-8-yl)methylamino]-2-methylphenol
CID 107699715
N-[(5-bromoquinolin-8-yl)methyl]-3-chloroaniline
CID 115958979
4-bromo-N-[(5-bromoquinolin-8-yl)methyl]aniline
CID 115958989
4-bromo-2-chloro-N-[(5-chloroquinolin-8-yl)methyl]aniline
CID 115959103
(5-chloroquinolin-8-yl)methylhydrazine
CID 112617928
N-[(5-bromoquinolin-8-yl)methyl]-2,5-dichloroaniline
CID 115958945
N-[(5-bromoquinolin-8-yl)methyl]-4-fluoroaniline
CID 115958992
4-[(5-bromoquinolin-8-yl)methylamino]phenol
CID 115959175
N-[(5-chloroquinolin-8-yl)methyl]-2-fluoro-4-methylaniline
CID 115959079
1-(5-chloroquinolin-8-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 115697462
N-[(5-chloroquinolin-8-yl)methyl]-3-(1,2,4-triazol-4-ylmethyl)aniline
CID 71918504
N-[(5-bromoquinolin-8-yl)methyl]pyridin-3-amine
CID 112617652

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline (CID 115958965) is 4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline is Cc1cc(NCc2ccc(Cl)c3cccnc23)ccc1Br.
What is the InChIKey of 4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline?
The InChIKey is BVVSFKSVPNCIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2/c1-11-9-13(5-6-15(11)18)21-10-12-4-7-16(19)14-3-2-8-20-17(12)14/h2-9,21H,10H2,1H3.
What are the key properties of 4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline?
4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline has a molecular weight of 361.67 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-chloroquinolin-8-yl)methyl]-3-methylaniline is sourced from PubChem (CID 115958965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).