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

C17H17N3O2 — CID 791420

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine
SMILESCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C17H17N3O2/c1-2-20-14-6-4-3-5-13(14)19-17(20)18-10-12-7-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H,18,19)
InChIKeyBBGDAGYXUQTPKY-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.40
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine (PubChem CID 791420) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine
PubChem CID791420
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine
SMILESCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C17H17N3O2/c1-2-20-14-6-4-3-5-13(14)19-17(20)18-10-12-7-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H,18,19)
InChIKeyBBGDAGYXUQTPKY-UHFFFAOYSA-N
XLogP3.40
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine (CID 791420) is N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine is CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine?
The InChIKey is BBGDAGYXUQTPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-20-14-6-4-3-5-13(14)19-17(20)18-10-12-7-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine has a molecular weight of 295.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-ethylbenzimidazol-2-amine is sourced from PubChem (CID 791420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).