1-(oxan-2-ylmethyl)benzimidazol-5-amine

C13H17N3O — CID 62506253

IUPAC1-(oxan-2-ylmethyl)benzimidazol-5-amine
SMILESNc1ccc2c(c1)ncn2CC1CCCCO1
InChIInChI=1S/C13H17N3O/c14-10-4-5-13-12(7-10)15-9-16(13)8-11-3-1-2-6-17-11/h4-5,7,9,11H,1-3,6,8,14H2
InChIKeyYZPBUXBRYMVZDO-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.19
Rot. Bonds2

About 1-(oxan-2-ylmethyl)benzimidazol-5-amine

1-(oxan-2-ylmethyl)benzimidazol-5-amine (PubChem CID 62506253) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(oxan-2-ylmethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name1-(oxan-2-ylmethyl)benzimidazol-5-amine
PubChem CID62506253
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(oxan-2-ylmethyl)benzimidazol-5-amine
SMILESNc1ccc2c(c1)ncn2CC1CCCCO1
InChIInChI=1S/C13H17N3O/c14-10-4-5-13-12(7-10)15-9-16(13)8-11-3-1-2-6-17-11/h4-5,7,9,11H,1-3,6,8,14H2
InChIKeyYZPBUXBRYMVZDO-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
[1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]methanamine
CID 94934820
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzimidazol-5-amine
CID 79071452
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
1-(2-cyclopentylethyl)benzimidazol-5-amine
CID 62507553
1-[(3-methylcyclohexyl)methyl]benzimidazol-5-amine
CID 114130078
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663
1-(oxan-2-ylmethyl)imidazol-2-amine
CID 106563869
1-ethylbenzimidazol-5-amine;dihydrochloride
CID 46735992
1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole
CID 175727251
chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175836767
2-ethyl-1-[2-(oxolan-2-yl)ethyl]benzimidazol-5-amine
CID 55080127

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-ylmethyl)benzimidazol-5-amine?
The IUPAC name of 1-(oxan-2-ylmethyl)benzimidazol-5-amine (CID 62506253) is 1-(oxan-2-ylmethyl)benzimidazol-5-amine.
What is the SMILES notation for 1-(oxan-2-ylmethyl)benzimidazol-5-amine?
The canonical SMILES for 1-(oxan-2-ylmethyl)benzimidazol-5-amine is Nc1ccc2c(c1)ncn2CC1CCCCO1.
What is the InChIKey of 1-(oxan-2-ylmethyl)benzimidazol-5-amine?
The InChIKey is YZPBUXBRYMVZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-10-4-5-13-12(7-10)15-9-16(13)8-11-3-1-2-6-17-11/h4-5,7,9,11H,1-3,6,8,14H2.
What are the key properties of 1-(oxan-2-ylmethyl)benzimidazol-5-amine?
1-(oxan-2-ylmethyl)benzimidazol-5-amine has a molecular weight of 231.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-ylmethyl)benzimidazol-5-amine is sourced from PubChem (CID 62506253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).