4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline

C17H15ClN2S — CID 79129044

IUPAC4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline
SMILESCc1cc(SCc2cc3ccccc3nc2Cl)ccc1N
InChIInChI=1S/C17H15ClN2S/c1-11-8-14(6-7-15(11)19)21-10-13-9-12-4-2-3-5-16(12)20-17(13)18/h2-9H,10,19H2,1H3
InChIKeySDNNAGDMFAHODO-UHFFFAOYSA-N
MW314.84 g/mol
LogP5.07
Rot. Bonds3

About 4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline

4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline (PubChem CID 79129044) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline
PubChem CID79129044
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline
SMILESCc1cc(SCc2cc3ccccc3nc2Cl)ccc1N
InChIInChI=1S/C17H15ClN2S/c1-11-8-14(6-7-15(11)19)21-10-13-9-12-4-2-3-5-16(12)20-17(13)18/h2-9H,10,19H2,1H3
InChIKeySDNNAGDMFAHODO-UHFFFAOYSA-N
XLogP5.07
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline?
The IUPAC name of 4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline (CID 79129044) is 4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline?
The canonical SMILES for 4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline is Cc1cc(SCc2cc3ccccc3nc2Cl)ccc1N.
What is the InChIKey of 4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline?
The InChIKey is SDNNAGDMFAHODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c1-11-8-14(6-7-15(11)19)21-10-13-9-12-4-2-3-5-16(12)20-17(13)18/h2-9H,10,19H2,1H3.
What are the key properties of 4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline?
4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline has a molecular weight of 314.84 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroquinolin-3-yl)methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 79129044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).