1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane

C29H37N3O — CID 144655011

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane (PubChem CID 144655011) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane
• PubChem CID: 144655011
• Molecular Formula: C29H37N3O
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.29
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane
• SMILES: C/C=N/c1ccc(-c2cccc(NCC(O)CN3CCc4ccccc4C3)c2)cc1C.CC
• InChI: InChI=1S/C27H31N3O.C2H6/c1-3-28-27-12-11-23(15-20(27)2)22-9-6-10-25(16-22)29-17-26(31)19-30-14-13-21-7-4-5-8-24(21)18-30;1-2/h3-12,15-16,26,29,31H,13-14,17-19H2,1-2H3;1-2H3/b28-3+
• InChIKey: KOSQDEFQQCQCFM-HJQBTBMNSA-N
• XLogP: 6.24
• TPSA: 47.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane (CID 144655011) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane is C/C=N/c1ccc(-c2cccc(NCC(O)CN3CCc4ccccc4C3)c2)cc1C.CC.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane?

The InChIKey is KOSQDEFQQCQCFM-HJQBTBMNSA-N. The full InChI is InChI=1S/C27H31N3O.C2H6/c1-3-28-27-12-11-23(15-20(27)2)22-9-6-10-25(16-22)29-17-26(31)19-30-14-13-21-7-4-5-8-24(21)18-30;1-2/h3-12,15-16,26,29,31H,13-14,17-19H2,1-2H3;1-2H3/b28-3+;.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane has a molecular weight of 443.64 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(ethylideneamino)-3-methylphenyl]anilino]propan-2-ol;ethane is sourced from PubChem (CID 144655011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).