2-[4-(7H-purin-8-yl)phenyl]ethanamine

C13H13N5 — CID 114401958

IUPAC2-[4-(7H-purin-8-yl)phenyl]ethanamine
SMILESNCCc1ccc(-c2nc3ncncc3[nH]2)cc1
InChIInChI=1S/C13H13N5/c14-6-5-9-1-3-10(4-2-9)12-17-11-7-15-8-16-13(11)18-12/h1-4,7-8H,5-6,14H2,(H,15,16,17,18)
InChIKeyLRMPAOSRMRMXKD-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.52
Rot. Bonds3

About 2-[4-(7H-purin-8-yl)phenyl]ethanamine

2-[4-(7H-purin-8-yl)phenyl]ethanamine (PubChem CID 114401958) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[4-(7H-purin-8-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(7H-purin-8-yl)phenyl]ethanamine
PubChem CID114401958
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name2-[4-(7H-purin-8-yl)phenyl]ethanamine
SMILESNCCc1ccc(-c2nc3ncncc3[nH]2)cc1
InChIInChI=1S/C13H13N5/c14-6-5-9-1-3-10(4-2-9)12-17-11-7-15-8-16-13(11)18-12/h1-4,7-8H,5-6,14H2,(H,15,16,17,18)
InChIKeyLRMPAOSRMRMXKD-UHFFFAOYSA-N
XLogP1.52
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7H-purin-8-yl)phenyl]ethanamine?
The IUPAC name of 2-[4-(7H-purin-8-yl)phenyl]ethanamine (CID 114401958) is 2-[4-(7H-purin-8-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(7H-purin-8-yl)phenyl]ethanamine?
The canonical SMILES for 2-[4-(7H-purin-8-yl)phenyl]ethanamine is NCCc1ccc(-c2nc3ncncc3[nH]2)cc1.
What is the InChIKey of 2-[4-(7H-purin-8-yl)phenyl]ethanamine?
The InChIKey is LRMPAOSRMRMXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c14-6-5-9-1-3-10(4-2-9)12-17-11-7-15-8-16-13(11)18-12/h1-4,7-8H,5-6,14H2,(H,15,16,17,18).
What are the key properties of 2-[4-(7H-purin-8-yl)phenyl]ethanamine?
2-[4-(7H-purin-8-yl)phenyl]ethanamine has a molecular weight of 239.28 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7H-purin-8-yl)phenyl]ethanamine is sourced from PubChem (CID 114401958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).