2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine

C13H15ClN2S — CID 43249283

IUPAC2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine
SMILESCc1ccc2cc(CSCCN)c(Cl)nc2c1
InChIInChI=1S/C13H15ClN2S/c1-9-2-3-10-7-11(8-17-5-4-15)13(14)16-12(10)6-9/h2-3,6-7H,4-5,8,15H2,1H3
InChIKeyNJOHQNFFTMTVFM-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.39
Rot. Bonds4

About 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine

2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine (PubChem CID 43249283) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine
PubChem CID43249283
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine
SMILESCc1ccc2cc(CSCCN)c(Cl)nc2c1
InChIInChI=1S/C13H15ClN2S/c1-9-2-3-10-7-11(8-17-5-4-15)13(14)16-12(10)6-9/h2-3,6-7H,4-5,8,15H2,1H3
InChIKeyNJOHQNFFTMTVFM-UHFFFAOYSA-N
XLogP3.39
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine (CID 43249283) is 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine is Cc1ccc2cc(CSCCN)c(Cl)nc2c1.
What is the InChIKey of 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine?
The InChIKey is NJOHQNFFTMTVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-9-2-3-10-7-11(8-17-5-4-15)13(14)16-12(10)6-9/h2-3,6-7H,4-5,8,15H2,1H3.
What are the key properties of 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine?
2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine has a molecular weight of 266.80 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]ethanamine is sourced from PubChem (CID 43249283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).