1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione

C16H19N5O2 — CID 154174612

IUPAC1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCNCc1ccccc1)c(=O)n2C
InChIInChI=1S/C16H19N5O2/c1-19-11-18-14-13(19)15(22)21(16(23)20(14)2)9-8-17-10-12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3
InChIKeyLDPBZXGLMGLKRW-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.22
Rot. Bonds5

About 1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione

1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 154174612) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
PubChem CID154174612
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCNCc1ccccc1)c(=O)n2C
InChIInChI=1S/C16H19N5O2/c1-19-11-18-14-13(19)15(22)21(16(23)20(14)2)9-8-17-10-12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3
InChIKeyLDPBZXGLMGLKRW-UHFFFAOYSA-N
XLogP0.22
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
CID 672194
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243
(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride
CID 110174096
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
N-(2-aminoethyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120886999
3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
CID 84603199
9-benzyl-1,7-dimethylpurine-6,8-dione
CID 163811964

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione (CID 154174612) is 1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCNCc1ccccc1)c(=O)n2C.
What is the InChIKey of 1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is LDPBZXGLMGLKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-19-11-18-14-13(19)15(22)21(16(23)20(14)2)9-8-17-10-12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3.
What are the key properties of 1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione?
1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 313.36 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 154174612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).