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

C12H13N3O2 — CID 5324779

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine
SMILESCn1cc(Cc2ccc3c(c2)OCO3)nc1N
InChIInChI=1S/C12H13N3O2/c1-15-6-9(14-12(15)13)4-8-2-3-10-11(5-8)17-7-16-10/h2-3,5-6H,4,7H2,1H3,(H2,13,14)
InChIKeyJRABMMXJICHILK-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.32
Rot. Bonds2

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

4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine (PubChem CID 5324779) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine
PubChem CID5324779
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine
SMILESCn1cc(Cc2ccc3c(c2)OCO3)nc1N
InChIInChI=1S/C12H13N3O2/c1-15-6-9(14-12(15)13)4-8-2-3-10-11(5-8)17-7-16-10/h2-3,5-6H,4,7H2,1H3,(H2,13,14)
InChIKeyJRABMMXJICHILK-UHFFFAOYSA-N
XLogP1.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine (CID 5324779) is 4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine is Cn1cc(Cc2ccc3c(c2)OCO3)nc1N.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine?
The InChIKey is JRABMMXJICHILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15-6-9(14-12(15)13)4-8-2-3-10-11(5-8)17-7-16-10/h2-3,5-6H,4,7H2,1H3,(H2,13,14).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine?
4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine has a molecular weight of 231.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-amine is sourced from PubChem (CID 5324779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).