2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine

C13H18N4O — CID 82731856

IUPAC2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine
SMILESCN(Cc1nc2ccc(N)cc2[nH]1)C1CCOC1
InChIInChI=1S/C13H18N4O/c1-17(10-4-5-18-8-10)7-13-15-11-3-2-9(14)6-12(11)16-13/h2-3,6,10H,4-5,7-8,14H2,1H3,(H,15,16)
InChIKeySMMNOHWERNCCNA-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.37
Rot. Bonds3

About 2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine

2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine (PubChem CID 82731856) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine
PubChem CID82731856
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine
SMILESCN(Cc1nc2ccc(N)cc2[nH]1)C1CCOC1
InChIInChI=1S/C13H18N4O/c1-17(10-4-5-18-8-10)7-13-15-11-3-2-9(14)6-12(11)16-13/h2-3,6,10H,4-5,7-8,14H2,1H3,(H,15,16)
InChIKeySMMNOHWERNCCNA-UHFFFAOYSA-N
XLogP1.37
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine (CID 82731856) is 2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine is CN(Cc1nc2ccc(N)cc2[nH]1)C1CCOC1.
What is the InChIKey of 2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine?
The InChIKey is SMMNOHWERNCCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17(10-4-5-18-8-10)7-13-15-11-3-2-9(14)6-12(11)16-13/h2-3,6,10H,4-5,7-8,14H2,1H3,(H,15,16).
What are the key properties of 2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine?
2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine has a molecular weight of 246.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(oxolan-3-yl)amino]methyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 82731856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).