2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol

C12H17N3O3 — CID 114155636

IUPAC2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol
SMILESCOCC(CO)n1c(CO)nc2cc(N)ccc21
InChIInChI=1S/C12H17N3O3/c1-18-7-9(5-16)15-11-3-2-8(13)4-10(11)14-12(15)6-17/h2-4,9,16-17H,5-7,13H2,1H3
InChIKeyBPLVGJFPXQSRFK-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.29
Rot. Bonds5

About 2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol

2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol (PubChem CID 114155636) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol
PubChem CID114155636
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol
SMILESCOCC(CO)n1c(CO)nc2cc(N)ccc21
InChIInChI=1S/C12H17N3O3/c1-18-7-9(5-16)15-11-3-2-8(13)4-10(11)14-12(15)6-17/h2-4,9,16-17H,5-7,13H2,1H3
InChIKeyBPLVGJFPXQSRFK-UHFFFAOYSA-N
XLogP0.29
TPSA93.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol?
The IUPAC name of 2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol (CID 114155636) is 2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol.
What is the SMILES notation for 2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol?
The canonical SMILES for 2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol is COCC(CO)n1c(CO)nc2cc(N)ccc21.
What is the InChIKey of 2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol?
The InChIKey is BPLVGJFPXQSRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-7-9(5-16)15-11-3-2-8(13)4-10(11)14-12(15)6-17/h2-4,9,16-17H,5-7,13H2,1H3.
What are the key properties of 2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol?
2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol has a molecular weight of 251.29 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]-3-methoxypropan-1-ol is sourced from PubChem (CID 114155636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).