8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione

C13H13N5O2 — CID 114402262

IUPAC8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
SMILESNc1cccc(CCc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1
InChIInChI=1S/C13H13N5O2/c14-8-3-1-2-7(6-8)4-5-9-15-10-11(16-9)17-13(20)18-12(10)19/h1-3,6H,4-5,14H2,(H3,15,16,17,18,19,20)
InChIKeyAEVSYTYCNQMEST-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.31
Rot. Bonds3

About 8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione

8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione (PubChem CID 114402262) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
PubChem CID114402262
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
SMILESNc1cccc(CCc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1
InChIInChI=1S/C13H13N5O2/c14-8-3-1-2-7(6-8)4-5-9-15-10-11(16-9)17-13(20)18-12(10)19/h1-3,6H,4-5,14H2,(H3,15,16,17,18,19,20)
InChIKeyAEVSYTYCNQMEST-UHFFFAOYSA-N
XLogP0.31
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 107272712
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
8-propyl-3,7-dihydropurine-2,6-dione;hydrochloride
CID 162308882
3-[2-(1H-benzimidazol-2-yl)ethyl]aniline chloride
CID 43829289
8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione
CID 54052598
5-(3-aminophenyl)-6-(2-phenylethyl)-1,3-dihydroimidazo[4,5-b]pyrazin-2-one
CID 123446837
8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione
CID 114402809
8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402436
3-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 80503815
4-[2-(3-aminophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69048182
8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione
CID 114402156
2-[2-(3-aminophenyl)ethyl]-1'-methylspiro[5,7-dihydro-3H-cyclopenta[f]benzimidazole-6,5'-imidazolidine]-2',4'-dione
CID 89000081

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione (CID 114402262) is 8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione is Nc1cccc(CCc2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1.
What is the InChIKey of 8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is AEVSYTYCNQMEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-8-3-1-2-7(6-8)4-5-9-15-10-11(16-9)17-13(20)18-12(10)19/h1-3,6H,4-5,14H2,(H3,15,16,17,18,19,20).
What are the key properties of 8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione?
8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 271.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).