N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine

C15H15N5O2 — CID 71689208

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine
SMILESCc1nc2ncnc(NC(C)c3ccc4c(c3)OCO4)c2[nH]1
InChIInChI=1S/C15H15N5O2/c1-8(10-3-4-11-12(5-10)22-7-21-11)18-14-13-15(17-6-16-14)20-9(2)19-13/h3-6,8H,7H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyFFYULJSTNWWRHZ-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.56
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine (PubChem CID 71689208) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine
PubChem CID71689208
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine
SMILESCc1nc2ncnc(NC(C)c3ccc4c(c3)OCO4)c2[nH]1
InChIInChI=1S/C15H15N5O2/c1-8(10-3-4-11-12(5-10)22-7-21-11)18-14-13-15(17-6-16-14)20-9(2)19-13/h3-6,8H,7H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyFFYULJSTNWWRHZ-UHFFFAOYSA-N
XLogP2.56
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 26036412
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one
CID 56727991
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648902
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine (CID 71689208) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine is Cc1nc2ncnc(NC(C)c3ccc4c(c3)OCO4)c2[nH]1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine?
The InChIKey is FFYULJSTNWWRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-8(10-3-4-11-12(5-10)22-7-21-11)18-14-13-15(17-6-16-14)20-9(2)19-13/h3-6,8H,7H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine has a molecular weight of 297.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine is sourced from PubChem (CID 71689208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).