5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine

C16H14BrN3 — CID 106539986

IUPAC5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine
SMILESCc1cnccc1CNc1nccc2c(Br)cccc12
InChIInChI=1S/C16H14BrN3/c1-11-9-18-7-5-12(11)10-20-16-14-3-2-4-15(17)13(14)6-8-19-16/h2-9H,10H2,1H3,(H,19,20)
InChIKeyQLNWQKYWGWHDHM-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.31
Rot. Bonds3

About 5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine

5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine (PubChem CID 106539986) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine
PubChem CID106539986
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine
SMILESCc1cnccc1CNc1nccc2c(Br)cccc12
InChIInChI=1S/C16H14BrN3/c1-11-9-18-7-5-12(11)10-20-16-14-3-2-4-15(17)13(14)6-8-19-16/h2-9H,10H2,1H3,(H,19,20)
InChIKeyQLNWQKYWGWHDHM-UHFFFAOYSA-N
XLogP4.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine
CID 106538906
5-bromo-N-(1,3-thiazol-2-ylmethyl)isoquinolin-1-amine
CID 113350183
5-bromo-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine
CID 103911597
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]isoquinolin-1-amine
CID 106537763
3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol
CID 103888994
1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
CID 106540633
N-[(3-methyl-4-pyridinyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 114701023
5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine
CID 106538164
4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]pyridine-3-carbothioamide
CID 114700504
5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
CID 103847057
3-[(3-methyl-4-pyridinyl)methylamino]pyrazine-2-carboxylic acid
CID 114701905

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine (CID 106539986) is 5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine is Cc1cnccc1CNc1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine?
The InChIKey is QLNWQKYWGWHDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c1-11-9-18-7-5-12(11)10-20-16-14-3-2-4-15(17)13(14)6-8-19-16/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine?
5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine has a molecular weight of 328.21 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-methyl-4-pyridinyl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 106539986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).