N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine

C18H15BrN2 — CID 166382515

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine
SMILESBrc1cccc2ccnc(NCC3Cc4ccccc43)c12
InChIInChI=1S/C18H15BrN2/c19-16-7-3-5-12-8-9-20-18(17(12)16)21-11-14-10-13-4-1-2-6-15(13)14/h1-9,14H,10-11H2,(H,20,21)
InChIKeyVQIVOGZKOUYLDX-UHFFFAOYSA-N
MW339.24 g/mol
LogP4.75
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine (PubChem CID 166382515) has the molecular formula C18H15BrN2 and a molecular weight of 339.24 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine
PubChem CID166382515
Molecular FormulaC18H15BrN2
Molecular Weight339.24 g/mol
Exact Mass338.04
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine
SMILESBrc1cccc2ccnc(NCC3Cc4ccccc43)c12
InChIInChI=1S/C18H15BrN2/c19-16-7-3-5-12-8-9-20-18(17(12)16)21-11-14-10-13-4-1-2-6-15(13)14/h1-9,14H,10-11H2,(H,20,21)
InChIKeyVQIVOGZKOUYLDX-UHFFFAOYSA-N
XLogP4.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine with MolForge

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-3-methylpyridin-2-amine
CID 79717972
4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80788757
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile
CID 80509990
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-1,3-thiazol-2-amine
CID 79399487
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-5-methylaniline
CID 82757471
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-3-(trifluoromethyl)pyridin-2-amine
CID 106795988
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-diethylaniline
CID 66418127
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-hydrazinylpyrimidin-4-amine
CID 80898548
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyclopropylimidazol-2-amine
CID 106575953
4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)quinazoline-2,4-diamine
CID 80776084
ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate
CID 60817282
4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 80789437

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine (CID 166382515) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine is Brc1cccc2ccnc(NCC3Cc4ccccc43)c12.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine?
The InChIKey is VQIVOGZKOUYLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2/c19-16-7-3-5-12-8-9-20-18(17(12)16)21-11-14-10-13-4-1-2-6-15(13)14/h1-9,14H,10-11H2,(H,20,21).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine has a molecular weight of 339.24 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-8-bromoisoquinolin-1-amine is sourced from PubChem (CID 166382515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).