N-(2-bromophenyl)isoquinolin-1-amine;dihydrate

C15H15BrN2O2 — CID 51057776

IUPACN-(2-bromophenyl)isoquinolin-1-amine;dihydrate
SMILESBrc1ccccc1Nc1nccc2ccccc12.O.O
InChIInChI=1S/C15H11BrN2.2H2O/c16-13-7-3-4-8-14(13)18-15-12-6-2-1-5-11(12)9-10-17-15;;/h1-10H,(H,17,18);2*1H2
InChIKeyNTIVIAURYCHFKN-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.09
Rot. Bonds2

About N-(2-bromophenyl)isoquinolin-1-amine;dihydrate

N-(2-bromophenyl)isoquinolin-1-amine;dihydrate (PubChem CID 51057776) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-(2-bromophenyl)isoquinolin-1-amine;dihydrate.

Molecular Properties

Compound NameN-(2-bromophenyl)isoquinolin-1-amine;dihydrate
PubChem CID51057776
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-(2-bromophenyl)isoquinolin-1-amine;dihydrate
SMILESBrc1ccccc1Nc1nccc2ccccc12.O.O
InChIInChI=1S/C15H11BrN2.2H2O/c16-13-7-3-4-8-14(13)18-15-12-6-2-1-5-11(12)9-10-17-15;;/h1-10H,(H,17,18);2*1H2
InChIKeyNTIVIAURYCHFKN-UHFFFAOYSA-N
XLogP3.09
TPSA87.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)isoquinolin-1-amine;dihydrate?
The IUPAC name of N-(2-bromophenyl)isoquinolin-1-amine;dihydrate (CID 51057776) is N-(2-bromophenyl)isoquinolin-1-amine;dihydrate.
What is the SMILES notation for N-(2-bromophenyl)isoquinolin-1-amine;dihydrate?
The canonical SMILES for N-(2-bromophenyl)isoquinolin-1-amine;dihydrate is Brc1ccccc1Nc1nccc2ccccc12.O.O.
What is the InChIKey of N-(2-bromophenyl)isoquinolin-1-amine;dihydrate?
The InChIKey is NTIVIAURYCHFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2.2H2O/c16-13-7-3-4-8-14(13)18-15-12-6-2-1-5-11(12)9-10-17-15;;/h1-10H,(H,17,18);2*1H2.
What are the key properties of N-(2-bromophenyl)isoquinolin-1-amine;dihydrate?
N-(2-bromophenyl)isoquinolin-1-amine;dihydrate has a molecular weight of 335.20 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)isoquinolin-1-amine;dihydrate is sourced from PubChem (CID 51057776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).