1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol

About 1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol

1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol (PubChem CID 144656227) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name	1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol
PubChem CID	144656227
Molecular Formula	C29H34N2O2
Molecular Weight	442.60 g/mol
Exact Mass	442.26
IUPAC Name	1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol
SMILES	CC/C=N/c1ccc(-c2cccc(OCC(O)CN3CCc4cccc(C)c4C3)c2)cc1C
InChI	InChI=1S/C29H34N2O2/c1-4-14-30-29-12-11-25(16-22(29)3)24-9-6-10-27(17-24)33-20-26(32)18-31-15-13-23-8-5-7-21(2)28(23)19-31/h5-12,14,16-17,26,32H,4,13,15,18-20H2,1-3H3/b30-14+
InChIKey	PKSSUSLCVDPZKU-AMVVHIIESA-N
XLogP	5.88
TPSA	45.06 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol?

The IUPAC name of 1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol (CID 144656227) is 1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol is CC/C=N/c1ccc(-c2cccc(OCC(O)CN3CCc4cccc(C)c4C3)c2)cc1C.

What is the InChIKey of 1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol?

The InChIKey is PKSSUSLCVDPZKU-AMVVHIIESA-N. The full InChI is InChI=1S/C29H34N2O2/c1-4-14-30-29-12-11-25(16-22(29)3)24-9-6-10-27(17-24)33-20-26(32)18-31-15-13-23-8-5-7-21(2)28(23)19-31/h5-12,14,16-17,26,32H,4,13,15,18-20H2,1-3H3/b30-14+.

What are the key properties of 1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol?

1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol has a molecular weight of 442.60 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-methyl-4-(propylideneamino)phenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 144656227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).