N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride

C21H25ClN2S — CID 13200279

IUPACN,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride
SMILESCCN(CC)CCSc1nc2ccccc2cc1-c1ccccc1.Cl
InChIInChI=1S/C21H24N2S.ClH/c1-3-23(4-2)14-15-24-21-19(17-10-6-5-7-11-17)16-18-12-8-9-13-20(18)22-21;/h5-13,16H,3-4,14-15H2,1-2H3;1H
InChIKeyJJZNMTWFGODENM-UHFFFAOYSA-N
MW372.97 g/mol
LogP5.76
Rot. Bonds7

About N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride

N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride (PubChem CID 13200279) has the molecular formula C21H25ClN2S and a molecular weight of 372.97 g/mol. Its IUPAC name is N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride
PubChem CID13200279
Molecular FormulaC21H25ClN2S
Molecular Weight372.97 g/mol
Exact Mass372.14
IUPAC NameN,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride
SMILESCCN(CC)CCSc1nc2ccccc2cc1-c1ccccc1.Cl
InChIInChI=1S/C21H24N2S.ClH/c1-3-23(4-2)14-15-24-21-19(17-10-6-5-7-11-17)16-18-12-8-9-13-20(18)22-21;/h5-13,16H,3-4,14-15H2,1-2H3;1H
InChIKeyJJZNMTWFGODENM-UHFFFAOYSA-N
XLogP5.76
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.97
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride (CID 13200279) is N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride is CCN(CC)CCSc1nc2ccccc2cc1-c1ccccc1.Cl.
What is the InChIKey of N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride?
The InChIKey is JJZNMTWFGODENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2S.ClH/c1-3-23(4-2)14-15-24-21-19(17-10-6-5-7-11-17)16-18-12-8-9-13-20(18)22-21;/h5-13,16H,3-4,14-15H2,1-2H3;1H.
What are the key properties of N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride?
N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride has a molecular weight of 372.97 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 13200279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).