2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol

C19H20N2O2 — CID 90668053

IUPAC2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol
SMILESOCC(COc1cccc2cnccc12)NCc1ccccc1
InChIInChI=1S/C19H20N2O2/c22-13-17(21-11-15-5-2-1-3-6-15)14-23-19-8-4-7-16-12-20-10-9-18(16)19/h1-10,12,17,21-22H,11,13-14H2
InChIKeyUMTJYKJGFQCZHD-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.76
Rot. Bonds7

About 2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol

2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol (PubChem CID 90668053) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol.

Molecular Properties

Compound Name2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol
PubChem CID90668053
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol
SMILESOCC(COc1cccc2cnccc12)NCc1ccccc1
InChIInChI=1S/C19H20N2O2/c22-13-17(21-11-15-5-2-1-3-6-15)14-23-19-8-4-7-16-12-20-10-9-18(16)19/h1-10,12,17,21-22H,11,13-14H2
InChIKeyUMTJYKJGFQCZHD-UHFFFAOYSA-N
XLogP2.76
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol?
The IUPAC name of 2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol (CID 90668053) is 2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol.
What is the SMILES notation for 2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol?
The canonical SMILES for 2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol is OCC(COc1cccc2cnccc12)NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol?
The InChIKey is UMTJYKJGFQCZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c22-13-17(21-11-15-5-2-1-3-6-15)14-23-19-8-4-7-16-12-20-10-9-18(16)19/h1-10,12,17,21-22H,11,13-14H2.
What are the key properties of 2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol?
2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol has a molecular weight of 308.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-isoquinolin-5-yloxypropan-1-ol is sourced from PubChem (CID 90668053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).