4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine

C20H19N3O4 — CID 10021742

IUPAC4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine
SMILESCn1c(N)nc(Cc2ccc3c(c2)OCO3)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)
InChIKeyCHUHMZZQHYOKBF-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.64
Rot. Bonds4

About 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine

4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine (PubChem CID 10021742) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine.

Molecular Properties

Compound Name4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine
PubChem CID10021742
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine
SMILESCn1c(N)nc(Cc2ccc3c(c2)OCO3)c1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)
InChIKeyCHUHMZZQHYOKBF-UHFFFAOYSA-N
XLogP2.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine?
The IUPAC name of 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine (CID 10021742) is 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine.
What is the SMILES notation for 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine?
The canonical SMILES for 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine is Cn1c(N)nc(Cc2ccc3c(c2)OCO3)c1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine?
The InChIKey is CHUHMZZQHYOKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22).
What are the key properties of 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine?
4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine has a molecular weight of 365.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine is sourced from PubChem (CID 10021742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).