N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine

C20H22N2O2 — CID 90668057

IUPACN-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine
SMILESCOCC(COc1cccc2cnccc12)NCc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-23-14-18(22-12-16-6-3-2-4-7-16)15-24-20-9-5-8-17-13-21-11-10-19(17)20/h2-11,13,18,22H,12,14-15H2,1H3
InChIKeyKUCFFHVSWAXFFH-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.42
Rot. Bonds8

About N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine

N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine (PubChem CID 90668057) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine.

Molecular Properties

Compound NameN-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine
PubChem CID90668057
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine
SMILESCOCC(COc1cccc2cnccc12)NCc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-23-14-18(22-12-16-6-3-2-4-7-16)15-24-20-9-5-8-17-13-21-11-10-19(17)20/h2-11,13,18,22H,12,14-15H2,1H3
InChIKeyKUCFFHVSWAXFFH-UHFFFAOYSA-N
XLogP3.42
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine?
The IUPAC name of N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine (CID 90668057) is N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine.
What is the SMILES notation for N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine?
The canonical SMILES for N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine is COCC(COc1cccc2cnccc12)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine?
The InChIKey is KUCFFHVSWAXFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-23-14-18(22-12-16-6-3-2-4-7-16)15-24-20-9-5-8-17-13-21-11-10-19(17)20/h2-11,13,18,22H,12,14-15H2,1H3.
What are the key properties of N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine?
N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine has a molecular weight of 322.41 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-isoquinolin-5-yloxy-3-methoxypropan-2-amine is sourced from PubChem (CID 90668057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).