4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline

C25H30FN3 — CID 89107647

IUPAC4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
SMILESNc1ccc(CNCCN2Cc3ccccc3CC2CC2=CC=C(F)CC2)cc1
InChIInChI=1S/C25H30FN3/c26-23-9-5-19(6-10-23)15-25-16-21-3-1-2-4-22(21)18-29(25)14-13-28-17-20-7-11-24(27)12-8-20/h1-5,7-9,11-12,25,28H,6,10,13-18,27H2
InChIKeyWUGMLXMDZRCTIC-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.75
Rot. Bonds7

About 4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline

4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline (PubChem CID 89107647) has the molecular formula C25H30FN3 and a molecular weight of 391.53 g/mol. Its IUPAC name is 4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
PubChem CID89107647
Molecular FormulaC25H30FN3
Molecular Weight391.53 g/mol
Exact Mass391.24
IUPAC Name4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline
SMILESNc1ccc(CNCCN2Cc3ccccc3CC2CC2=CC=C(F)CC2)cc1
InChIInChI=1S/C25H30FN3/c26-23-9-5-19(6-10-23)15-25-16-21-3-1-2-4-22(21)18-29(25)14-13-28-17-20-7-11-24(27)12-8-20/h1-5,7-9,11-12,25,28H,6,10,13-18,27H2
InChIKeyWUGMLXMDZRCTIC-UHFFFAOYSA-N
XLogP4.75
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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 4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
The IUPAC name of 4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline (CID 89107647) is 4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline.
What is the SMILES notation for 4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
The canonical SMILES for 4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline is Nc1ccc(CNCCN2Cc3ccccc3CC2CC2=CC=C(F)CC2)cc1.
What is the InChIKey of 4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
The InChIKey is WUGMLXMDZRCTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3/c26-23-9-5-19(6-10-23)15-25-16-21-3-1-2-4-22(21)18-29(25)14-13-28-17-20-7-11-24(27)12-8-20/h1-5,7-9,11-12,25,28H,6,10,13-18,27H2.
What are the key properties of 4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline?
4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline has a molecular weight of 391.53 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]aniline is sourced from PubChem (CID 89107647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).