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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Related Compounds

Ndt-9513727
CID 10210160
Preclathridine A
CID 5324779
Leucettamidine
CID 20704716
N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine
CID 24970311
N-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1H-benzimidazol-2-amine
CID 3116461
2,3-Dimethyl-6-phenyl-12h-[1,3]dioxolo[4,5-h]imidazo[1,2-c][2,3]benzodiazepine
CID 9858753
Naamine E
CID 10970661
Naamine G
CID 11153300
5-(1,3-Benzodioxol-5-yl)-1-methyl-2-imidazolamine
CID 647601
N-(1,3-benzodioxol-5-ylmethyl)-1-(prop-2-en-1-yl)-1H-benzimidazol-2-amine
CID 653029
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-1H-benzimidazol-2-amine
CID 791420
2-Benzo[1,3]dioxol-5-yl-4,5-bis-(4-methoxy-phenyl)-1H-imidazole
CID 1116520

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).