4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine

C15H19ClN2S — CID 66232112

IUPAC4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine
SMILESCc1ccc2cc(CSCCC(C)N)c(Cl)nc2c1
InChIInChI=1S/C15H19ClN2S/c1-10-3-4-12-8-13(9-19-6-5-11(2)17)15(16)18-14(12)7-10/h3-4,7-8,11H,5-6,9,17H2,1-2H3
InChIKeyNZSANSVHZZPAQK-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.17
Rot. Bonds5

About 4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine

4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine (PubChem CID 66232112) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine
PubChem CID66232112
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine
SMILESCc1ccc2cc(CSCCC(C)N)c(Cl)nc2c1
InChIInChI=1S/C15H19ClN2S/c1-10-3-4-12-8-13(9-19-6-5-11(2)17)15(16)18-14(12)7-10/h3-4,7-8,11H,5-6,9,17H2,1-2H3
InChIKeyNZSANSVHZZPAQK-UHFFFAOYSA-N
XLogP4.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.17
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 4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine?
The IUPAC name of 4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine (CID 66232112) is 4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine is Cc1ccc2cc(CSCCC(C)N)c(Cl)nc2c1.
What is the InChIKey of 4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine?
The InChIKey is NZSANSVHZZPAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-10-3-4-12-8-13(9-19-6-5-11(2)17)15(16)18-14(12)7-10/h3-4,7-8,11H,5-6,9,17H2,1-2H3.
What are the key properties of 4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine?
4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine has a molecular weight of 294.85 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66232112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).