N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride

C22H23Cl2FN2 — CID 19063700

IUPACN,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride
SMILESCCN(CC)CC#Cc1ccc2ncc(-c3cccc(F)c3)cc2c1.Cl.Cl
InChIInChI=1S/C22H21FN2.2ClH/c1-3-25(4-2)12-6-7-17-10-11-22-19(13-17)14-20(16-24-22)18-8-5-9-21(23)15-18;;/h5,8-11,13-16H,3-4,12H2,1-2H3;2*1H
InChIKeyQNEAZHQDWHYMIN-UHFFFAOYSA-N
MW405.34 g/mol
LogP5.58
Rot. Bonds4

About N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride

N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride (PubChem CID 19063700) has the molecular formula C22H23Cl2FN2 and a molecular weight of 405.34 g/mol. Its IUPAC name is N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride.

Molecular Properties

Compound NameN,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride
PubChem CID19063700
Molecular FormulaC22H23Cl2FN2
Molecular Weight405.34 g/mol
Exact Mass404.12
IUPAC NameN,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride
SMILESCCN(CC)CC#Cc1ccc2ncc(-c3cccc(F)c3)cc2c1.Cl.Cl
InChIInChI=1S/C22H21FN2.2ClH/c1-3-25(4-2)12-6-7-17-10-11-22-19(13-17)14-20(16-24-22)18-8-5-9-21(23)15-18;;/h5,8-11,13-16H,3-4,12H2,1-2H3;2*1H
InChIKeyQNEAZHQDWHYMIN-UHFFFAOYSA-N
XLogP5.58
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride?
The IUPAC name of N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride (CID 19063700) is N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride.
What is the SMILES notation for N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride?
The canonical SMILES for N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride is CCN(CC)CC#Cc1ccc2ncc(-c3cccc(F)c3)cc2c1.Cl.Cl.
What is the InChIKey of N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride?
The InChIKey is QNEAZHQDWHYMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2.2ClH/c1-3-25(4-2)12-6-7-17-10-11-22-19(13-17)14-20(16-24-22)18-8-5-9-21(23)15-18;;/h5,8-11,13-16H,3-4,12H2,1-2H3;2*1H.
What are the key properties of N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride?
N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride has a molecular weight of 405.34 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[3-(3-fluorophenyl)quinolin-6-yl]prop-2-yn-1-amine;dihydrochloride is sourced from PubChem (CID 19063700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).