1-(oxan-4-ylmethyl)benzimidazol-2-amine

C13H17N3O — CID 63712640

IUPAC1-(oxan-4-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2ccccc2n1CC1CCOCC1
InChIInChI=1S/C13H17N3O/c14-13-15-11-3-1-2-4-12(11)16(13)9-10-5-7-17-8-6-10/h1-4,10H,5-9H2,(H2,14,15)
InChIKeyYRDYLYJGECPKHR-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.05
Rot. Bonds2

About 1-(oxan-4-ylmethyl)benzimidazol-2-amine

1-(oxan-4-ylmethyl)benzimidazol-2-amine (PubChem CID 63712640) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)benzimidazol-2-amine
PubChem CID63712640
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(oxan-4-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2ccccc2n1CC1CCOCC1
InChIInChI=1S/C13H17N3O/c14-13-15-11-3-1-2-4-12(11)16(13)9-10-5-7-17-8-6-10/h1-4,10H,5-9H2,(H2,14,15)
InChIKeyYRDYLYJGECPKHR-UHFFFAOYSA-N
XLogP2.05
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)benzimidazol-2-amine?
The IUPAC name of 1-(oxan-4-ylmethyl)benzimidazol-2-amine (CID 63712640) is 1-(oxan-4-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for 1-(oxan-4-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for 1-(oxan-4-ylmethyl)benzimidazol-2-amine is Nc1nc2ccccc2n1CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylmethyl)benzimidazol-2-amine?
The InChIKey is YRDYLYJGECPKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-13-15-11-3-1-2-4-12(11)16(13)9-10-5-7-17-8-6-10/h1-4,10H,5-9H2,(H2,14,15).
What are the key properties of 1-(oxan-4-ylmethyl)benzimidazol-2-amine?
1-(oxan-4-ylmethyl)benzimidazol-2-amine has a molecular weight of 231.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 63712640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).