3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline

C25H27ClFN3 — CID 89107699

IUPAC3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
SMILESNc1cccc(CNCCN2Cc3ccc(Cl)cc3CC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H27ClFN3/c26-22-7-6-20-17-30(11-10-29-16-19-2-1-3-24(28)12-19)25(15-21(20)14-22)13-18-4-8-23(27)9-5-18/h1-9,12,14,25,29H,10-11,13,15-17,28H2
InChIKeyHLHMJVIVKCXFRU-UHFFFAOYSA-N
MW423.96 g/mol
LogP4.82
Rot. Bonds7

About 3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline

3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline (PubChem CID 89107699) has the molecular formula C25H27ClFN3 and a molecular weight of 423.96 g/mol. Its IUPAC name is 3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
PubChem CID89107699
Molecular FormulaC25H27ClFN3
Molecular Weight423.96 g/mol
Exact Mass423.19
IUPAC Name3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
SMILESNc1cccc(CNCCN2Cc3ccc(Cl)cc3CC2Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H27ClFN3/c26-22-7-6-20-17-30(11-10-29-16-19-2-1-3-24(28)12-19)25(15-21(20)14-22)13-18-4-8-23(27)9-5-18/h1-9,12,14,25,29H,10-11,13,15-17,28H2
InChIKeyHLHMJVIVKCXFRU-UHFFFAOYSA-N
XLogP4.82
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
The IUPAC name of 3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline (CID 89107699) is 3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline.
What is the SMILES notation for 3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
The canonical SMILES for 3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline is Nc1cccc(CNCCN2Cc3ccc(Cl)cc3CC2Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
The InChIKey is HLHMJVIVKCXFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3/c26-22-7-6-20-17-30(11-10-29-16-19-2-1-3-24(28)12-19)25(15-21(20)14-22)13-18-4-8-23(27)9-5-18/h1-9,12,14,25,29H,10-11,13,15-17,28H2.
What are the key properties of 3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline has a molecular weight of 423.96 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline is sourced from PubChem (CID 89107699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).