5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one

C12H17N3O2 — CID 83896659

IUPAC5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2ccc(C(O)CN)cc21
InChIInChI=1S/C12H17N3O2/c1-7(2)15-10-5-8(11(16)6-13)3-4-9(10)14-12(15)17/h3-5,7,11,16H,6,13H2,1-2H3,(H,14,17)
InChIKeyIWZYPWPBCYVRJP-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.90
Rot. Bonds3

About 5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one

5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 83896659) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one
PubChem CID83896659
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2ccc(C(O)CN)cc21
InChIInChI=1S/C12H17N3O2/c1-7(2)15-10-5-8(11(16)6-13)3-4-9(10)14-12(15)17/h3-5,7,11,16H,6,13H2,1-2H3,(H,14,17)
InChIKeyIWZYPWPBCYVRJP-UHFFFAOYSA-N
XLogP0.90
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one?
The IUPAC name of 5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one (CID 83896659) is 5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one?
The canonical SMILES for 5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one is CC(C)n1c(=O)[nH]c2ccc(C(O)CN)cc21.
What is the InChIKey of 5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one?
The InChIKey is IWZYPWPBCYVRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7(2)15-10-5-8(11(16)6-13)3-4-9(10)14-12(15)17/h3-5,7,11,16H,6,13H2,1-2H3,(H,14,17).
What are the key properties of 5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one?
5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 83896659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).