2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine

C13H20ClN5O — CID 82950227

IUPAC2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine
SMILESCOc1ncnc2c1nc(CCCl)n2C(C)CN(C)C
InChIInChI=1S/C13H20ClN5O/c1-9(7-18(2)3)19-10(5-6-14)17-11-12(19)15-8-16-13(11)20-4/h8-9H,5-7H2,1-4H3
InChIKeyMUPFUMMHWDGLNW-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.74
Rot. Bonds6

About 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine

2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine (PubChem CID 82950227) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine
PubChem CID82950227
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine
SMILESCOc1ncnc2c1nc(CCCl)n2C(C)CN(C)C
InChIInChI=1S/C13H20ClN5O/c1-9(7-18(2)3)19-10(5-6-14)17-11-12(19)15-8-16-13(11)20-4/h8-9H,5-7H2,1-4H3
InChIKeyMUPFUMMHWDGLNW-UHFFFAOYSA-N
XLogP1.74
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine (CID 82950227) is 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine is COc1ncnc2c1nc(CCCl)n2C(C)CN(C)C.
What is the InChIKey of 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is MUPFUMMHWDGLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-9(7-18(2)3)19-10(5-6-14)17-11-12(19)15-8-16-13(11)20-4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine?
2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 297.79 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-chloroethyl)-6-methoxypurin-9-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 82950227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).