6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine

C23H21N3O — CID 53321582

IUPAC6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine
SMILESNc1nccc2cc(CNCc3cccc(Oc4ccccc4)c3)ccc12
InChIInChI=1S/C23H21N3O/c24-23-22-10-9-18(13-19(22)11-12-26-23)16-25-15-17-5-4-8-21(14-17)27-20-6-2-1-3-7-20/h1-14,25H,15-16H2,(H2,24,26)
InChIKeyFMXRSRFLWJWPTN-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.90
Rot. Bonds6

About 6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine

6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine (PubChem CID 53321582) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine
PubChem CID53321582
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine
SMILESNc1nccc2cc(CNCc3cccc(Oc4ccccc4)c3)ccc12
InChIInChI=1S/C23H21N3O/c24-23-22-10-9-18(13-19(22)11-12-26-23)16-25-15-17-5-4-8-21(14-17)27-20-6-2-1-3-7-20/h1-14,25H,15-16H2,(H2,24,26)
InChIKeyFMXRSRFLWJWPTN-UHFFFAOYSA-N
XLogP4.90
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine?
The IUPAC name of 6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine (CID 53321582) is 6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine.
What is the SMILES notation for 6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine?
The canonical SMILES for 6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine is Nc1nccc2cc(CNCc3cccc(Oc4ccccc4)c3)ccc12.
What is the InChIKey of 6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine?
The InChIKey is FMXRSRFLWJWPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c24-23-22-10-9-18(13-19(22)11-12-26-23)16-25-15-17-5-4-8-21(14-17)27-20-6-2-1-3-7-20/h1-14,25H,15-16H2,(H2,24,26).
What are the key properties of 6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine?
6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine has a molecular weight of 355.44 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3-phenoxyphenyl)methylamino]methyl]isoquinolin-1-amine is sourced from PubChem (CID 53321582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).