2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine

C13H17N3O — CID 43746507

IUPAC2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine
SMILESCc1nc2ccc(NCC3CCOC3)cc2[nH]1
InChIInChI=1S/C13H17N3O/c1-9-15-12-3-2-11(6-13(12)16-9)14-7-10-4-5-17-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyIHOFLYACJAKGSA-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.32
Rot. Bonds3

About 2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine

2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine (PubChem CID 43746507) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine
PubChem CID43746507
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine
SMILESCc1nc2ccc(NCC3CCOC3)cc2[nH]1
InChIInChI=1S/C13H17N3O/c1-9-15-12-3-2-11(6-13(12)16-9)14-7-10-4-5-17-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyIHOFLYACJAKGSA-UHFFFAOYSA-N
XLogP2.32
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine (CID 43746507) is 2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine is Cc1nc2ccc(NCC3CCOC3)cc2[nH]1.
What is the InChIKey of 2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine?
The InChIKey is IHOFLYACJAKGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-15-12-3-2-11(6-13(12)16-9)14-7-10-4-5-17-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine?
2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine has a molecular weight of 231.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(oxolan-3-ylmethyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 43746507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).