N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine

C25H26F2N2 — CID 59323367

IUPACN-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
SMILESFc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccccc2)cc1
InChIInChI=1S/C25H26F2N2/c26-23-9-6-19(7-10-23)14-25-16-22-15-24(27)11-8-21(22)18-29(25)13-12-28-17-20-4-2-1-3-5-20/h1-11,15,25,28H,12-14,16-18H2
InChIKeyKMMQQGNLIQCPKW-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.72
Rot. Bonds7

About N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine

N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine (PubChem CID 59323367) has the molecular formula C25H26F2N2 and a molecular weight of 392.49 g/mol. Its IUPAC name is N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
PubChem CID59323367
Molecular FormulaC25H26F2N2
Molecular Weight392.49 g/mol
Exact Mass392.21
IUPAC NameN-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
SMILESFc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccccc2)cc1
InChIInChI=1S/C25H26F2N2/c26-23-9-6-19(7-10-23)14-25-16-22-15-24(27)11-8-21(22)18-29(25)13-12-28-17-20-4-2-1-3-5-20/h1-11,15,25,28H,12-14,16-18H2
InChIKeyKMMQQGNLIQCPKW-UHFFFAOYSA-N
XLogP4.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-4-ylmethyl)ethanamine
CID 59323124
N-cyclopropyl-4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
CID 59323256
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1H-pyrrol-2-ylmethyl)ethanamine
CID 145489488
2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-nitrophenyl)methyl]ethanamine
CID 59323468
N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
CID 59323039
2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]-2-methoxyacetamide
CID 68522487
2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine
CID 59323187
4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline
CID 59323073
2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 59323136
6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine
CID 158111332
tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323162
4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
CID 89107647

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?
The IUPAC name of N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine (CID 59323367) is N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine is Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?
The InChIKey is KMMQQGNLIQCPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2/c26-23-9-6-19(7-10-23)14-25-16-22-15-24(27)11-8-21(22)18-29(25)13-12-28-17-20-4-2-1-3-5-20/h1-11,15,25,28H,12-14,16-18H2.
What are the key properties of N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?
N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine has a molecular weight of 392.49 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine is sourced from PubChem (CID 59323367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).