2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine

C25H27FN2 — CID 59323136

IUPAC2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine
SMILESFc1ccccc1CNCCN1Cc2ccccc2CC1Cc1ccccc1
InChIInChI=1S/C25H27FN2/c26-25-13-7-6-11-22(25)18-27-14-15-28-19-23-12-5-4-10-21(23)17-24(28)16-20-8-2-1-3-9-20/h1-13,24,27H,14-19H2
InChIKeySFNVYRCPUFRXTP-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.58
Rot. Bonds7

About 2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine

2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine (PubChem CID 59323136) has the molecular formula C25H27FN2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine
PubChem CID59323136
Molecular FormulaC25H27FN2
Molecular Weight374.50 g/mol
Exact Mass374.22
IUPAC Name2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine
SMILESFc1ccccc1CNCCN1Cc2ccccc2CC1Cc1ccccc1
InChIInChI=1S/C25H27FN2/c26-25-13-7-6-11-22(25)18-27-14-15-28-19-23-12-5-4-10-21(23)17-24(28)16-20-8-2-1-3-9-20/h1-13,24,27H,14-19H2
InChIKeySFNVYRCPUFRXTP-UHFFFAOYSA-N
XLogP4.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine (CID 59323136) is 2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine is Fc1ccccc1CNCCN1Cc2ccccc2CC1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine?
The InChIKey is SFNVYRCPUFRXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2/c26-25-13-7-6-11-22(25)18-27-14-15-28-19-23-12-5-4-10-21(23)17-24(28)16-20-8-2-1-3-9-20/h1-13,24,27H,14-19H2.
What are the key properties of 2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine?
2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine has a molecular weight of 374.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 59323136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).