1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine

C17H15N3O2 — CID 53316759

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine
SMILESNc1ncc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O2/c18-17-19-9-14(13-4-2-1-3-5-13)20(17)10-12-6-7-15-16(8-12)22-11-21-15/h1-9H,10-11H2,(H2,18,19)
InChIKeyQJXVFJLPEPBYIY-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.91
Rot. Bonds3

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

1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine (PubChem CID 53316759) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine
PubChem CID53316759
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine
SMILESNc1ncc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O2/c18-17-19-9-14(13-4-2-1-3-5-13)20(17)10-12-6-7-15-16(8-12)22-11-21-15/h1-9H,10-11H2,(H2,18,19)
InChIKeyQJXVFJLPEPBYIY-UHFFFAOYSA-N
XLogP2.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)imidazo[4,5-c]pyridin-2-amine
CID 79271698
2-amino-3-(1,3-benzodioxol-5-ylmethyl)-7-(naphthalen-2-ylmethyl)purin-6-one
CID 10180746
3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione
CID 31196467
3-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35154350
6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060750
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2680813
4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 27908764
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-phenylphenyl)methyl]imidazol-2-amine
CID 4274772
4-(1,3-benzodioxol-5-ylmethyl)-3-[[(2R)-oxan-2-yl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7212037
1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole
CID 164518980
1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
CID 122214067
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7212039

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine (CID 53316759) is 1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine is Nc1ncc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine?
The InChIKey is QJXVFJLPEPBYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c18-17-19-9-14(13-4-2-1-3-5-13)20(17)10-12-6-7-15-16(8-12)22-11-21-15/h1-9H,10-11H2,(H2,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine?
1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine has a molecular weight of 293.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine is sourced from PubChem (CID 53316759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).