6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine

C15H13BrN2 — CID 168926629

IUPAC6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine
SMILESNc1ncc2ccc(Br)cc2c1C#CC1CCC1
InChIInChI=1S/C15H13BrN2/c16-12-6-5-11-9-18-15(17)13(14(11)8-12)7-4-10-2-1-3-10/h5-6,8-10H,1-3H2,(H2,17,18)
InChIKeyAFAZLJKRPHDYBE-UHFFFAOYSA-N
MW301.19 g/mol
LogP3.73
Rot. Bonds

About 6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine

6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine (PubChem CID 168926629) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine.

Molecular Properties

Compound Name6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine
PubChem CID168926629
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine
SMILESNc1ncc2ccc(Br)cc2c1C#CC1CCC1
InChIInChI=1S/C15H13BrN2/c16-12-6-5-11-9-18-15(17)13(14(11)8-12)7-4-10-2-1-3-10/h5-6,8-10H,1-3H2,(H2,17,18)
InChIKeyAFAZLJKRPHDYBE-UHFFFAOYSA-N
XLogP3.73
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromoisoquinoline-1,4-diamine
CID 84700564
6-bromo-2-(2-cyclohexylethynyl)pyridin-3-amine
CID 90184777
6-bromo-4-cyclopropylisoquinoline
CID 172992544
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine
CID 142291189
6-bromo-4-N-cyclopentylquinoline-3,4-diamine
CID 43621174
6-bromophenanthren-3-amine
CID 163359562
6-bromo-5-(2-cyclopropylethynyl)pyridin-3-amine
CID 172555139
[4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]phenyl]-(4-aminopiperidin-1-yl)methanone
CID 142291167
4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid
CID 129256827
4-amino-N'-(2-sulfanylethyl)benzenecarboximidamide;6-bromoisoquinoline-3,4-diamine;ethane
CID 145005033
6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol
CID 162203038
6-bromo-4-N-cyclopentyl-4-N-methylquinoline-3,4-diamine
CID 43621293

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine?
The IUPAC name of 6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine (CID 168926629) is 6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine.
What is the SMILES notation for 6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine?
The canonical SMILES for 6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine is Nc1ncc2ccc(Br)cc2c1C#CC1CCC1.
What is the InChIKey of 6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine?
The InChIKey is AFAZLJKRPHDYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c16-12-6-5-11-9-18-15(17)13(14(11)8-12)7-4-10-2-1-3-10/h5-6,8-10H,1-3H2,(H2,17,18).
What are the key properties of 6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine?
6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine has a molecular weight of 301.19 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(2-cyclobutylethynyl)isoquinolin-3-amine is sourced from PubChem (CID 168926629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).