4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline

C17H14BrClN2 — CID 107618952

IUPAC4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline
SMILESCc1ccc2cc(CNc3ccc(Br)c(Cl)c3)ccc2n1
InChIInChI=1S/C17H14BrClN2/c1-11-2-4-13-8-12(3-7-17(13)21-11)10-20-14-5-6-15(18)16(19)9-14/h2-9,20H,10H2,1H3
InChIKeyQBCBFBZCWRZSGR-UHFFFAOYSA-N
MW361.67 g/mol
LogP5.57
Rot. Bonds3

About 4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline

4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline (PubChem CID 107618952) has the molecular formula C17H14BrClN2 and a molecular weight of 361.67 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline
PubChem CID107618952
Molecular FormulaC17H14BrClN2
Molecular Weight361.67 g/mol
Exact Mass360.00
IUPAC Name4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline
SMILESCc1ccc2cc(CNc3ccc(Br)c(Cl)c3)ccc2n1
InChIInChI=1S/C17H14BrClN2/c1-11-2-4-13-8-12(3-7-17(13)21-11)10-20-14-5-6-15(18)16(19)9-14/h2-9,20H,10H2,1H3
InChIKeyQBCBFBZCWRZSGR-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

3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 105378667
2-bromo-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 105378188
2,4-dichloro-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 105378164
2,3-dichloro-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 105378259
4-bromo-3-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 107619291
4-bromo-3-chloro-N-(1H-indol-5-ylmethyl)aniline
CID 107619194
N-methyl-1-(2-methylquinolin-6-yl)methanamine
CID 81231391
1-(4-bromophenyl)-N-[(2-methylquinolin-6-yl)methyl]methanamine
CID 105378223
N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline
CID 114076365
N-[(2-methylquinolin-6-yl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 124621316
N-[(2-methylquinolin-6-yl)methyl]-3-(methylsulfinylmethyl)aniline
CID 122150026
4-bromo-3-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 107619769

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline (CID 107618952) is 4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline is Cc1ccc2cc(CNc3ccc(Br)c(Cl)c3)ccc2n1.
What is the InChIKey of 4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline?
The InChIKey is QBCBFBZCWRZSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2/c1-11-2-4-13-8-12(3-7-17(13)21-11)10-20-14-5-6-15(18)16(19)9-14/h2-9,20H,10H2,1H3.
What are the key properties of 4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline?
4-bromo-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline 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-3-chloro-N-[(2-methylquinolin-6-yl)methyl]aniline is sourced from PubChem (CID 107618952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).