1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C26H30N2O2 — CID 45239451

About 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 45239451) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• PubChem CID: 45239451
• Molecular Formula: C26H30N2O2
• Molecular Weight: 402.54 g/mol
• Exact Mass: 402.23
• IUPAC Name: 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• SMILES: OC(COc1cccc(CNCc2ccccc2)c1)CN1CCc2ccccc2C1
• InChI: InChI=1S/C26H30N2O2/c29-25(19-28-14-13-23-10-4-5-11-24(23)18-28)20-30-26-12-6-9-22(15-26)17-27-16-21-7-2-1-3-8-21/h1-12,15,25,27,29H,13-14,16-20H2
• InChIKey: NWKOQLFUZMWAGA-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.54
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

The IUPAC name of 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 45239451) is 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

What is the SMILES notation for 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

The canonical SMILES for 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COc1cccc(CNCc2ccccc2)c1)CN1CCc2ccccc2C1.

What is the InChIKey of 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

The InChIKey is NWKOQLFUZMWAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c29-25(19-28-14-13-23-10-4-5-11-24(23)18-28)20-30-26-12-6-9-22(15-26)17-27-16-21-7-2-1-3-8-21/h1-12,15,25,27,29H,13-14,16-20H2.

What are the key properties of 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 402.54 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 45239451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).