2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride

C21H25ClN2OS — CID 14001273

IUPAC2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
SMILESCOc1c(-c2ccccc2C)c(SCCN(C)C)nc2ccccc12.Cl
InChIInChI=1S/C21H24N2OS.ClH/c1-15-9-5-6-10-16(15)19-20(24-4)17-11-7-8-12-18(17)22-21(19)25-14-13-23(2)3;/h5-12H,13-14H2,1-4H3;1H
InChIKeyYLBABHSTPCCLLD-UHFFFAOYSA-N
MW388.96 g/mol
LogP5.29
Rot. Bonds6

About 2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride

2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride (PubChem CID 14001273) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is 2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
PubChem CID14001273
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
SMILESCOc1c(-c2ccccc2C)c(SCCN(C)C)nc2ccccc12.Cl
InChIInChI=1S/C21H24N2OS.ClH/c1-15-9-5-6-10-16(15)19-20(24-4)17-11-7-8-12-18(17)22-21(19)25-14-13-23(2)3;/h5-12H,13-14H2,1-4H3;1H
InChIKeyYLBABHSTPCCLLD-UHFFFAOYSA-N
XLogP5.29
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.96
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride (CID 14001273) is 2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride is COc1c(-c2ccccc2C)c(SCCN(C)C)nc2ccccc12.Cl.
What is the InChIKey of 2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride?
The InChIKey is YLBABHSTPCCLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS.ClH/c1-15-9-5-6-10-16(15)19-20(24-4)17-11-7-8-12-18(17)22-21(19)25-14-13-23(2)3;/h5-12H,13-14H2,1-4H3;1H.
What are the key properties of 2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride?
2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride has a molecular weight of 388.96 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(2-methylphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 14001273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).