8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione

C14H23N5O2 — CID 114402156

IUPAC8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione
SMILESCC(C)(C)C(CCN)CCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C14H23N5O2/c1-14(2,3)8(6-7-15)4-5-9-16-10-11(17-9)18-13(21)19-12(10)20/h8H,4-7,15H2,1-3H3,(H3,16,17,18,19,20,21)
InChIKeyFRXWISBNUUGPNZ-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.88
Rot. Bonds5

About 8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione

8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione (PubChem CID 114402156) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione
PubChem CID114402156
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione
SMILESCC(C)(C)C(CCN)CCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C14H23N5O2/c1-14(2,3)8(6-7-15)4-5-9-16-10-11(17-9)18-13(21)19-12(10)20/h8H,4-7,15H2,1-3H3,(H3,16,17,18,19,20,21)
InChIKeyFRXWISBNUUGPNZ-UHFFFAOYSA-N
XLogP0.88
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione (CID 114402156) is 8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione is CC(C)(C)C(CCN)CCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of 8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is FRXWISBNUUGPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-14(2,3)8(6-7-15)4-5-9-16-10-11(17-9)18-13(21)19-12(10)20/h8H,4-7,15H2,1-3H3,(H3,16,17,18,19,20,21).
What are the key properties of 8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione?
8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 293.37 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).