N-phenylisoquinolin-1-amine;dihydrate

C15H16N2O2 — CID 51057780

IUPACN-phenylisoquinolin-1-amine;dihydrate
SMILESO.O.c1ccc(Nc2nccc3ccccc23)cc1
InChIInChI=1S/C15H12N2.2H2O/c1-2-7-13(8-3-1)17-15-14-9-5-4-6-12(14)10-11-16-15;;/h1-11H,(H,16,17);2*1H2
InChIKeyNTMMRKJBSBUYDS-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.33
Rot. Bonds2

About N-phenylisoquinolin-1-amine;dihydrate

N-phenylisoquinolin-1-amine;dihydrate (PubChem CID 51057780) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-phenylisoquinolin-1-amine;dihydrate.

Molecular Properties

Compound NameN-phenylisoquinolin-1-amine;dihydrate
PubChem CID51057780
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC NameN-phenylisoquinolin-1-amine;dihydrate
SMILESO.O.c1ccc(Nc2nccc3ccccc23)cc1
InChIInChI=1S/C15H12N2.2H2O/c1-2-7-13(8-3-1)17-15-14-9-5-4-6-12(14)10-11-16-15;;/h1-11H,(H,16,17);2*1H2
InChIKeyNTMMRKJBSBUYDS-UHFFFAOYSA-N
XLogP2.33
TPSA87.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenylisoquinolin-1-amine
CID 613037
N-(4-methylphenyl)isoquinolin-1-amine;dihydrate
CID 51057775
N-(4-methylphenyl)isoquinolin-1-amine
CID 3248179
N-naphthalen-1-ylisoquinolin-1-amine
CID 3677376
N-(2-bromophenyl)isoquinolin-1-amine;dihydrate
CID 51057776
1-anilinoisoquinoline-6-carboxylic acid
CID 82571407
N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 56587846
N-tert-butylisoquinolin-1-amine;hydrate
CID 51057763
N-pyrazin-2-ylisoquinolin-1-amine
CID 66836772
ethane;isoquinolin-1-ylhydrazine
CID 142316933
ethane;N-phenylbenzo[h]quinazolin-4-amine
CID 91248372
3-(isoquinolin-1-ylamino)-N-propylbenzamide
CID 117091449

Frequently Asked Questions

What is the IUPAC name of N-phenylisoquinolin-1-amine;dihydrate?
The IUPAC name of N-phenylisoquinolin-1-amine;dihydrate (CID 51057780) is N-phenylisoquinolin-1-amine;dihydrate.
What is the SMILES notation for N-phenylisoquinolin-1-amine;dihydrate?
The canonical SMILES for N-phenylisoquinolin-1-amine;dihydrate is O.O.c1ccc(Nc2nccc3ccccc23)cc1.
What is the InChIKey of N-phenylisoquinolin-1-amine;dihydrate?
The InChIKey is NTMMRKJBSBUYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2.2H2O/c1-2-7-13(8-3-1)17-15-14-9-5-4-6-12(14)10-11-16-15;;/h1-11H,(H,16,17);2*1H2.
What are the key properties of N-phenylisoquinolin-1-amine;dihydrate?
N-phenylisoquinolin-1-amine;dihydrate has a molecular weight of 256.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylisoquinolin-1-amine;dihydrate is sourced from PubChem (CID 51057780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).