N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine

C15H13N3O2 — CID 799363

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine
SMILESc1ccc2[nH]c(NCc3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C15H13N3O2/c1-2-4-12-11(3-1)17-15(18-12)16-8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H2,16,17,18)
InChIKeyQXKFXLLCKVUQPZ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.90
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine (PubChem CID 799363) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine
PubChem CID799363
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine
SMILESc1ccc2[nH]c(NCc3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C15H13N3O2/c1-2-4-12-11(3-1)17-15(18-12)16-8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H2,16,17,18)
InChIKeyQXKFXLLCKVUQPZ-UHFFFAOYSA-N
XLogP2.90
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine (CID 799363) is N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine is c1ccc2[nH]c(NCc3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine?
The InChIKey is QXKFXLLCKVUQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-2-4-12-11(3-1)17-15(18-12)16-8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H2,16,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine has a molecular weight of 267.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 799363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).