2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine

C13H15N6+ — CID 123419618

IUPAC2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine
SMILESNc1nc(NCCc2ccccc2)nc2[nH+]c[nH]c12
InChIInChI=1S/C13H14N6/c14-11-10-12(17-8-16-10)19-13(18-11)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,14,15,16,17,18,19)/p+1
InChIKeyILQVLBMOQOCNKB-UHFFFAOYSA-O
MW255.31 g/mol
LogP1.01
Rot. Bonds4

About 2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine

2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine (PubChem CID 123419618) has the molecular formula C13H15N6+ and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine
PubChem CID123419618
Molecular FormulaC13H15N6+
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine
SMILESNc1nc(NCCc2ccccc2)nc2[nH+]c[nH]c12
InChIInChI=1S/C13H14N6/c14-11-10-12(17-8-16-10)19-13(18-11)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,14,15,16,17,18,19)/p+1
InChIKeyILQVLBMOQOCNKB-UHFFFAOYSA-O
XLogP1.01
TPSA93.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine
CID 123728415
5-(4-methylphenyl)-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 140545114
5-fluoro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 83712714
4,6-dihydrazinyl-N-(2-phenylethyl)pyrimidin-2-amine
CID 139976102
2-N-[2-(4-fluorophenyl)ethyl]-7H-purine-2,6-diamine
CID 121390717
9-benzyl-2-N-(2-phenylethyl)purine-2,6-diamine
CID 18332703
2-N-(2-phenylethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80772450
N-benzyl-2-fluoro-7H-purin-9-ium-6-amine
CID 123941922
6-ethoxy-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 80778104
4-amino-5-oxido-6-phenyl-2-(2-phenylethylamino)pyrrolo[3,2-d]pyrimidin-5-ium-7-one
CID 46226453
5-(3-chlorophenyl)-2-N-(2-phenylethyl)quinazoline-2,4-diamine
CID 69188136
6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis(2-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 56647766

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine?
The IUPAC name of 2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine (CID 123419618) is 2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine.
What is the SMILES notation for 2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine?
The canonical SMILES for 2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine is Nc1nc(NCCc2ccccc2)nc2[nH+]c[nH]c12.
What is the InChIKey of 2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine?
The InChIKey is ILQVLBMOQOCNKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N6/c14-11-10-12(17-8-16-10)19-13(18-11)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,14,15,16,17,18,19)/p+1.
What are the key properties of 2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine?
2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine has a molecular weight of 255.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine is sourced from PubChem (CID 123419618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).