N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine

C22H18N2O — CID 154632617

IUPACN-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine
SMILESc1ccc(Oc2cccc(CNc3cc4ccccc4cn3)c2)cc1
InChIInChI=1S/C22H18N2O/c1-2-10-20(11-3-1)25-21-12-6-7-17(13-21)15-23-22-14-18-8-4-5-9-19(18)16-24-22/h1-14,16H,15H2,(H,23,24)
InChIKeyKBUFGDBFFSGYEG-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.64
Rot. Bonds5

About N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine

N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine (PubChem CID 154632617) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine
PubChem CID154632617
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC NameN-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine
SMILESc1ccc(Oc2cccc(CNc3cc4ccccc4cn3)c2)cc1
InChIInChI=1S/C22H18N2O/c1-2-10-20(11-3-1)25-21-12-6-7-17(13-21)15-23-22-14-18-8-4-5-9-19(18)16-24-22/h1-14,16H,15H2,(H,23,24)
InChIKeyKBUFGDBFFSGYEG-UHFFFAOYSA-N
XLogP5.64
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine?
The IUPAC name of N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine (CID 154632617) is N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine.
What is the SMILES notation for N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine?
The canonical SMILES for N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine is c1ccc(Oc2cccc(CNc3cc4ccccc4cn3)c2)cc1.
What is the InChIKey of N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine?
The InChIKey is KBUFGDBFFSGYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c1-2-10-20(11-3-1)25-21-12-6-7-17(13-21)15-23-22-14-18-8-4-5-9-19(18)16-24-22/h1-14,16H,15H2,(H,23,24).
What are the key properties of N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine?
N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine has a molecular weight of 326.40 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenoxyphenyl)methyl]isoquinolin-3-amine is sourced from PubChem (CID 154632617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).