N-(4-methylphenyl)isoquinolin-1-amine;dihydrate

C16H18N2O2 — CID 51057775

IUPACN-(4-methylphenyl)isoquinolin-1-amine;dihydrate
SMILESCc1ccc(Nc2nccc3ccccc23)cc1.O.O
InChIInChI=1S/C16H14N2.2H2O/c1-12-6-8-14(9-7-12)18-16-15-5-3-2-4-13(15)10-11-17-16;;/h2-11H,1H3,(H,17,18);2*1H2
InChIKeyIUHMRDVUJDGXCH-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.64
Rot. Bonds2

About N-(4-methylphenyl)isoquinolin-1-amine;dihydrate

N-(4-methylphenyl)isoquinolin-1-amine;dihydrate (PubChem CID 51057775) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(4-methylphenyl)isoquinolin-1-amine;dihydrate.

Molecular Properties

Compound NameN-(4-methylphenyl)isoquinolin-1-amine;dihydrate
PubChem CID51057775
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-(4-methylphenyl)isoquinolin-1-amine;dihydrate
SMILESCc1ccc(Nc2nccc3ccccc23)cc1.O.O
InChIInChI=1S/C16H14N2.2H2O/c1-12-6-8-14(9-7-12)18-16-15-5-3-2-4-13(15)10-11-17-16;;/h2-11H,1H3,(H,17,18);2*1H2
InChIKeyIUHMRDVUJDGXCH-UHFFFAOYSA-N
XLogP2.64
TPSA87.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)isoquinolin-1-amine;dihydrate?
The IUPAC name of N-(4-methylphenyl)isoquinolin-1-amine;dihydrate (CID 51057775) is N-(4-methylphenyl)isoquinolin-1-amine;dihydrate.
What is the SMILES notation for N-(4-methylphenyl)isoquinolin-1-amine;dihydrate?
The canonical SMILES for N-(4-methylphenyl)isoquinolin-1-amine;dihydrate is Cc1ccc(Nc2nccc3ccccc23)cc1.O.O.
What is the InChIKey of N-(4-methylphenyl)isoquinolin-1-amine;dihydrate?
The InChIKey is IUHMRDVUJDGXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2.2H2O/c1-12-6-8-14(9-7-12)18-16-15-5-3-2-4-13(15)10-11-17-16;;/h2-11H,1H3,(H,17,18);2*1H2.
What are the key properties of N-(4-methylphenyl)isoquinolin-1-amine;dihydrate?
N-(4-methylphenyl)isoquinolin-1-amine;dihydrate has a molecular weight of 270.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)isoquinolin-1-amine;dihydrate is sourced from PubChem (CID 51057775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).