2-octyl-7H-purin-6-amine

C13H21N5 — CID 139890933

IUPAC2-octyl-7H-purin-6-amine
SMILESCCCCCCCCc1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C13H21N5/c1-2-3-4-5-6-7-8-10-17-12(14)11-13(18-10)16-9-15-11/h9H,2-8H2,1H3,(H3,14,15,16,17,18)
InChIKeyABVZDTWXFRDQDI-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.84
Rot. Bonds7

About 2-octyl-7H-purin-6-amine

2-octyl-7H-purin-6-amine (PubChem CID 139890933) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 2-octyl-7H-purin-6-amine.

Molecular Properties

Compound Name2-octyl-7H-purin-6-amine
PubChem CID139890933
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name2-octyl-7H-purin-6-amine
SMILESCCCCCCCCc1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C13H21N5/c1-2-3-4-5-6-7-8-10-17-12(14)11-13(18-10)16-9-15-11/h9H,2-8H2,1H3,(H3,14,15,16,17,18)
InChIKeyABVZDTWXFRDQDI-UHFFFAOYSA-N
XLogP2.84
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-7H-purin-6-amine
CID 19795383
6-chloro-2-pentyl-7H-purine
CID 10978232
2-[5-(4-methylpiperazin-1-yl)pentyl]-7H-purin-6-amine
CID 143940334
2-oct-1-ynyl-7H-purin-6-amine
CID 15119230
(NZ)-N-[4-(6-amino-7H-purin-2-yl)butan-2-ylidene]hydroxylamine
CID 19762005
2-[4-(oxan-4-ylmethylamino)butyl]-7H-purin-6-amine
CID 143940325
6-heptyl-1,7-dihydropurine-2-thione
CID 19689093
octadecanoic acid;7H-purin-6-amine
CID 141436047
6-tetradecyl-7H-purine
CID 101215358
2-(2,2,3,3,3-pentafluoropropyl)-7H-purin-6-amine
CID 87990472
2-benzyl-7H-purin-6-amine
CID 15986830
2-[2-(8-oxabicyclo[3.2.1]octan-3-yl)ethyl]-7H-purin-6-amine
CID 140539645

Frequently Asked Questions

What is the IUPAC name of 2-octyl-7H-purin-6-amine?
The IUPAC name of 2-octyl-7H-purin-6-amine (CID 139890933) is 2-octyl-7H-purin-6-amine.
What is the SMILES notation for 2-octyl-7H-purin-6-amine?
The canonical SMILES for 2-octyl-7H-purin-6-amine is CCCCCCCCc1nc(N)c2[nH]cnc2n1.
What is the InChIKey of 2-octyl-7H-purin-6-amine?
The InChIKey is ABVZDTWXFRDQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-2-3-4-5-6-7-8-10-17-12(14)11-13(18-10)16-9-15-11/h9H,2-8H2,1H3,(H3,14,15,16,17,18).
What are the key properties of 2-octyl-7H-purin-6-amine?
2-octyl-7H-purin-6-amine has a molecular weight of 247.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-7H-purin-6-amine is sourced from PubChem (CID 139890933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).