tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate

C30H36FN3O2 — CID 59323459

About tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate

tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate (PubChem CID 59323459) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
• PubChem CID: 59323459
• Molecular Formula: C30H36FN3O2
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.28
• IUPAC Name: tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCN1Cc2ccccc2CC1Cc1ccc(F)cc1)Cc1cccc(N)c1
• InChI: InChI=1S/C30H36FN3O2/c1-30(2,3)36-29(35)34(20-23-7-6-10-27(32)17-23)16-15-33-21-25-9-5-4-8-24(25)19-28(33)18-22-11-13-26(31)14-12-22/h4-14,17,28H,15-16,18-21,32H2,1-3H3
• InChIKey: DUOOWHFGXZMCRC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 58.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate (CID 59323459) is tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCN1Cc2ccccc2CC1Cc1ccc(F)cc1)Cc1cccc(N)c1.

What is the InChIKey of tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?

The InChIKey is DUOOWHFGXZMCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-30(2,3)36-29(35)34(20-23-7-6-10-27(32)17-23)16-15-33-21-25-9-5-4-8-24(25)19-28(33)18-22-11-13-26(31)14-12-22/h4-14,17,28H,15-16,18-21,32H2,1-3H3.

What are the key properties of tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate?

tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate has a molecular weight of 489.64 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate is sourced from PubChem (CID 59323459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).