3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine

C19H18N6O — CID 44570332

IUPAC3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2ncn3CCOc2ccccc2)c1
InChIInChI=1S/C19H18N6O/c20-14-5-4-6-15(11-14)24-18-17-19(22-12-21-18)25(13-23-17)9-10-26-16-7-2-1-3-8-16/h1-8,11-13H,9-10,20H2,(H,21,22,24)
InChIKeyGRRZWAJJLWFEKI-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.23
Rot. Bonds6

About 3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine

3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine (PubChem CID 44570332) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine
PubChem CID44570332
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2ncn3CCOc2ccccc2)c1
InChIInChI=1S/C19H18N6O/c20-14-5-4-6-15(11-14)24-18-17-19(22-12-21-18)25(13-23-17)9-10-26-16-7-2-1-3-8-16/h1-8,11-13H,9-10,20H2,(H,21,22,24)
InChIKeyGRRZWAJJLWFEKI-UHFFFAOYSA-N
XLogP3.23
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine (CID 44570332) is 3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine is Nc1cccc(Nc2ncnc3c2ncn3CCOc2ccccc2)c1.
What is the InChIKey of 3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine?
The InChIKey is GRRZWAJJLWFEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c20-14-5-4-6-15(11-14)24-18-17-19(22-12-21-18)25(13-23-17)9-10-26-16-7-2-1-3-8-16/h1-8,11-13H,9-10,20H2,(H,21,22,24).
What are the key properties of 3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine?
3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine has a molecular weight of 346.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[9-(2-phenoxyethyl)purin-6-yl]benzene-1,3-diamine is sourced from PubChem (CID 44570332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).