1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine

C17H24ClN3OS — CID 166483963

IUPAC1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine
SMILESCCSCCC(C)Oc1ncc(C(N)CC)c2cc(Cl)ncc12
InChIInChI=1S/C17H24ClN3OS/c1-4-15(19)13-9-21-17(22-11(3)6-7-23-5-2)14-10-20-16(18)8-12(13)14/h8-11,15H,4-7,19H2,1-3H3
InChIKeyUEKLHUKGCRAGKK-UHFFFAOYSA-N
MW353.92 g/mol
LogP4.60
Rot. Bonds8

About 1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine

1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine (PubChem CID 166483963) has the molecular formula C17H24ClN3OS and a molecular weight of 353.92 g/mol. Its IUPAC name is 1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine
PubChem CID166483963
Molecular FormulaC17H24ClN3OS
Molecular Weight353.92 g/mol
Exact Mass353.13
IUPAC Name1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine
SMILESCCSCCC(C)Oc1ncc(C(N)CC)c2cc(Cl)ncc12
InChIInChI=1S/C17H24ClN3OS/c1-4-15(19)13-9-21-17(22-11(3)6-7-23-5-2)14-10-20-16(18)8-12(13)14/h8-11,15H,4-7,19H2,1-3H3
InChIKeyUEKLHUKGCRAGKK-UHFFFAOYSA-N
XLogP4.60
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine?
The IUPAC name of 1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine (CID 166483963) is 1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine.
What is the SMILES notation for 1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine?
The canonical SMILES for 1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine is CCSCCC(C)Oc1ncc(C(N)CC)c2cc(Cl)ncc12.
What is the InChIKey of 1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine?
The InChIKey is UEKLHUKGCRAGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3OS/c1-4-15(19)13-9-21-17(22-11(3)6-7-23-5-2)14-10-20-16(18)8-12(13)14/h8-11,15H,4-7,19H2,1-3H3.
What are the key properties of 1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine?
1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine has a molecular weight of 353.92 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(4-ethylsulfanylbutan-2-yloxy)-2,7-naphthyridin-4-yl]propan-1-amine is sourced from PubChem (CID 166483963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).