N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine

C17H21N5O — CID 165433963

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine
SMILESCCn1cnc2c(NCCOc3cc(C)cc(C)c3)ncnc21
InChIInChI=1S/C17H21N5O/c1-4-22-11-21-15-16(19-10-20-17(15)22)18-5-6-23-14-8-12(2)7-13(3)9-14/h7-11H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyTUOQAYLRAWSIGO-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.95
Rot. Bonds6

About N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine

N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine (PubChem CID 165433963) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine
PubChem CID165433963
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine
SMILESCCn1cnc2c(NCCOc3cc(C)cc(C)c3)ncnc21
InChIInChI=1S/C17H21N5O/c1-4-22-11-21-15-16(19-10-20-17(15)22)18-5-6-23-14-8-12(2)7-13(3)9-14/h7-11H,4-6H2,1-3H3,(H,18,19,20)
InChIKeyTUOQAYLRAWSIGO-UHFFFAOYSA-N
XLogP2.95
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-ethyl-N-[(4-methylphenyl)methyl]purin-6-amine
CID 163348607
9-ethyl-N-methylpurin-6-amine
CID 23389288
9-ethyl-N-[(4-fluorophenyl)methyl]purin-6-amine
CID 155980707
N-[3-(difluoromethoxy)phenyl]-9-ethylpurin-6-amine
CID 165433989
N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 57203375
N-[2-(3,5-dimethylphenoxy)ethyl]-6-methylpyrimidin-4-amine
CID 133298580
9-ethyl-N-[(2-fluorophenyl)methyl]purin-6-amine
CID 165433816
9-ethyl-N-[[1-(methylamino)cyclobutyl]methyl]purin-6-amine
CID 131962638
(1R)-1-(2,5-dimethoxyphenyl)-2-[(9-ethylpurin-6-yl)amino]ethanol
CID 100667164
1-(9-ethylpurin-6-yl)-2-[2-(4-methoxyphenyl)ethyl]hydrazine
CID 18440604
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-9-ethylpurin-6-amine
CID 122141872
1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 17453140

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine (CID 165433963) is N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine is CCn1cnc2c(NCCOc3cc(C)cc(C)c3)ncnc21.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine?
The InChIKey is TUOQAYLRAWSIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-4-22-11-21-15-16(19-10-20-17(15)22)18-5-6-23-14-8-12(2)7-13(3)9-14/h7-11H,4-6H2,1-3H3,(H,18,19,20).
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine?
N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine has a molecular weight of 311.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-9-ethylpurin-6-amine is sourced from PubChem (CID 165433963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).