3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride

C10H16Cl2N6O — CID 67008467

IUPAC3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride
SMILESCCNCCC(=O)Nc1ncnc2nc[nH]c12.Cl.Cl
InChIInChI=1S/C10H14N6O.2ClH/c1-2-11-4-3-7(17)16-10-8-9(13-5-12-8)14-6-15-10;;/h5-6,11H,2-4H2,1H3,(H2,12,13,14,15,16,17);2*1H
InChIKeyLAIYYWUELXTOLQ-UHFFFAOYSA-N
MW307.19 g/mol
LogP1.13
Rot. Bonds5

About 3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride

3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride (PubChem CID 67008467) has the molecular formula C10H16Cl2N6O and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride
PubChem CID67008467
Molecular FormulaC10H16Cl2N6O
Molecular Weight307.19 g/mol
Exact Mass306.08
IUPAC Name3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride
SMILESCCNCCC(=O)Nc1ncnc2nc[nH]c12.Cl.Cl
InChIInChI=1S/C10H14N6O.2ClH/c1-2-11-4-3-7(17)16-10-8-9(13-5-12-8)14-6-15-10;;/h5-6,11H,2-4H2,1H3,(H2,12,13,14,15,16,17);2*1H
InChIKeyLAIYYWUELXTOLQ-UHFFFAOYSA-N
XLogP1.13
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride?
The IUPAC name of 3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride (CID 67008467) is 3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride.
What is the SMILES notation for 3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride?
The canonical SMILES for 3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride is CCNCCC(=O)Nc1ncnc2nc[nH]c12.Cl.Cl.
What is the InChIKey of 3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride?
The InChIKey is LAIYYWUELXTOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O.2ClH/c1-2-11-4-3-7(17)16-10-8-9(13-5-12-8)14-6-15-10;;/h5-6,11H,2-4H2,1H3,(H2,12,13,14,15,16,17);2*1H.
What are the key properties of 3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride?
3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride has a molecular weight of 307.19 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-(7H-purin-6-yl)propanamide;dihydrochloride is sourced from PubChem (CID 67008467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).