N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine

C18H23N5S — CID 46903606

IUPACN-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine
SMILESCSc1ncnc2c1ncn2CCCNCC(C)c1ccccc1
InChIInChI=1S/C18H23N5S/c1-14(15-7-4-3-5-8-15)11-19-9-6-10-23-13-22-16-17(23)20-12-21-18(16)24-2/h3-5,7-8,12-14,19H,6,9-11H2,1-2H3
InChIKeyXFQZXWLTSJGUJJ-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.33
Rot. Bonds8

About N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine

N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine (PubChem CID 46903606) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine
PubChem CID46903606
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC NameN-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine
SMILESCSc1ncnc2c1ncn2CCCNCC(C)c1ccccc1
InChIInChI=1S/C18H23N5S/c1-14(15-7-4-3-5-8-15)11-19-9-6-10-23-13-22-16-17(23)20-12-21-18(16)24-2/h3-5,7-8,12-14,19H,6,9-11H2,1-2H3
InChIKeyXFQZXWLTSJGUJJ-UHFFFAOYSA-N
XLogP3.33
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine?
The IUPAC name of N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine (CID 46903606) is N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine.
What is the SMILES notation for N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine?
The canonical SMILES for N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine is CSc1ncnc2c1ncn2CCCNCC(C)c1ccccc1.
What is the InChIKey of N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine?
The InChIKey is XFQZXWLTSJGUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-14(15-7-4-3-5-8-15)11-19-9-6-10-23-13-22-16-17(23)20-12-21-18(16)24-2/h3-5,7-8,12-14,19H,6,9-11H2,1-2H3.
What are the key properties of N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine?
N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine has a molecular weight of 341.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methylsulfanylpurin-9-yl)propyl]-2-phenylpropan-1-amine is sourced from PubChem (CID 46903606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).