4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline

C16H12BrClN2 — CID 104503841

IUPAC4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCc1cncc2ccccc12
InChIInChI=1S/C16H12BrClN2/c17-13-5-6-16(15(18)7-13)20-10-12-9-19-8-11-3-1-2-4-14(11)12/h1-9,20H,10H2
InChIKeyLUXGGLPRBKPAMG-UHFFFAOYSA-N
MW347.64 g/mol
LogP5.26
Rot. Bonds3

About 4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline

4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline (PubChem CID 104503841) has the molecular formula C16H12BrClN2 and a molecular weight of 347.64 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
PubChem CID104503841
Molecular FormulaC16H12BrClN2
Molecular Weight347.64 g/mol
Exact Mass345.99
IUPAC Name4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
SMILESClc1cc(Br)ccc1NCc1cncc2ccccc12
InChIInChI=1S/C16H12BrClN2/c17-13-5-6-16(15(18)7-13)20-10-12-9-19-8-11-3-1-2-4-14(11)12/h1-9,20H,10H2
InChIKeyLUXGGLPRBKPAMG-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

5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884055
4-bromo-2-chloro-N-(quinolin-4-ylmethyl)aniline
CID 63866864
2,6-dichloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503929
3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 104503865
2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline
CID 104504008
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
CID 55197503
4-bromo-2-chloro-N-(quinolin-2-ylmethyl)aniline
CID 43236879
N-(isoquinolin-4-ylmethyl)quinolin-4-amine
CID 174877636
4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884124
5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 107591636
4-bromo-2-chloro-N-[(5-chloroquinolin-8-yl)methyl]aniline
CID 115959103
4-bromo-2-chloro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758955

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline?
The IUPAC name of 4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline (CID 104503841) is 4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline is Clc1cc(Br)ccc1NCc1cncc2ccccc12.
What is the InChIKey of 4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline?
The InChIKey is LUXGGLPRBKPAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2/c17-13-5-6-16(15(18)7-13)20-10-12-9-19-8-11-3-1-2-4-14(11)12/h1-9,20H,10H2.
What are the key properties of 4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline?
4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline 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 4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline is sourced from PubChem (CID 104503841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).