N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine

C17H19N5O3 — CID 46903496

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine
SMILESCOc1ncnc2c1ncn2CCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N5O3/c1-23-17-15-16(19-9-20-17)22(10-21-15)6-2-5-18-8-12-3-4-13-14(7-12)25-11-24-13/h3-4,7,9-10,18H,2,5-6,8,11H2,1H3
InChIKeyDEGMSHXNJFIMIM-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.74
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine (PubChem CID 46903496) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine
PubChem CID46903496
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine
SMILESCOc1ncnc2c1ncn2CCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N5O3/c1-23-17-15-16(19-9-20-17)22(10-21-15)6-2-5-18-8-12-3-4-13-14(7-12)25-11-24-13/h3-4,7,9-10,18H,2,5-6,8,11H2,1H3
InChIKeyDEGMSHXNJFIMIM-UHFFFAOYSA-N
XLogP1.74
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine (CID 46903496) is N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine is COc1ncnc2c1ncn2CCCNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine?
The InChIKey is DEGMSHXNJFIMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-23-17-15-16(19-9-20-17)22(10-21-15)6-2-5-18-8-12-3-4-13-14(7-12)25-11-24-13/h3-4,7,9-10,18H,2,5-6,8,11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine has a molecular weight of 341.37 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methoxypurin-9-yl)propan-1-amine is sourced from PubChem (CID 46903496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).