2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline

C16H12BrClN2 — CID 107038660

IUPAC2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline
SMILESClc1ccc(Br)c(NCc2ccc3cnccc3c2)c1
InChIInChI=1S/C16H12BrClN2/c17-15-4-3-14(18)8-16(15)20-9-11-1-2-13-10-19-6-5-12(13)7-11/h1-8,10,20H,9H2
InChIKeySPAOAZSGGSBQFR-UHFFFAOYSA-N
MW347.64 g/mol
LogP5.26
Rot. Bonds3

About 2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline

2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline (PubChem CID 107038660) has the molecular formula C16H12BrClN2 and a molecular weight of 347.64 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline
PubChem CID107038660
Molecular FormulaC16H12BrClN2
Molecular Weight347.64 g/mol
Exact Mass345.99
IUPAC Name2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline
SMILESClc1ccc(Br)c(NCc2ccc3cnccc3c2)c1
InChIInChI=1S/C16H12BrClN2/c17-15-4-3-14(18)8-16(15)20-9-11-1-2-13-10-19-6-5-12(13)7-11/h1-8,10,20H,9H2
InChIKeySPAOAZSGGSBQFR-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-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline
CID 107037411
2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037484
2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline
CID 107037459
2,4,5-trifluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038325
2-bromo-5-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 102911508
4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107038810
3-bromo-N-[(3,4-difluorophenyl)methyl]pyridin-4-amine
CID 113452020
2-bromo-4-chloro-N-(naphthalen-2-ylmethyl)aniline
CID 81262877
N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
N-(isoquinolin-6-ylmethyl)-2,4-dimethylaniline
CID 107037421
2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol
CID 107679519
2-bromo-5-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 81280104

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline?
The IUPAC name of 2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline (CID 107038660) is 2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline?
The canonical SMILES for 2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline is Clc1ccc(Br)c(NCc2ccc3cnccc3c2)c1.
What is the InChIKey of 2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline?
The InChIKey is SPAOAZSGGSBQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2/c17-15-4-3-14(18)8-16(15)20-9-11-1-2-13-10-19-6-5-12(13)7-11/h1-8,10,20H,9H2.
What are the key properties of 2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline?
2-bromo-5-chloro-N-(isoquinolin-6-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 2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline is sourced from PubChem (CID 107038660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).