2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile

C13H15N3O — CID 66263869

IUPAC2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile
SMILESCCCn1c([C@H](C)O)nc2cc(C#N)ccc21
InChIInChI=1S/C13H15N3O/c1-3-6-16-12-5-4-10(8-14)7-11(12)15-13(16)9(2)17/h4-5,7,9,17H,3,6H2,1-2H3/t9-/m0/s1
InChIKeyKCSCTVQYZNGHHG-VIFPVBQESA-N
MW229.28 g/mol
LogP2.37
Rot. Bonds3

About 2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile

2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile (PubChem CID 66263869) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile
PubChem CID66263869
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile
SMILESCCCn1c([C@H](C)O)nc2cc(C#N)ccc21
InChIInChI=1S/C13H15N3O/c1-3-6-16-12-5-4-10(8-14)7-11(12)15-13(16)9(2)17/h4-5,7,9,17H,3,6H2,1-2H3/t9-/m0/s1
InChIKeyKCSCTVQYZNGHHG-VIFPVBQESA-N
XLogP2.37
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-2-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040248
1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile
CID 66263871
1-tert-butyl-2-(1-hydroxyethyl)benzimidazole-5-carbonitrile
CID 65040421
2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040444
2-(ethoxymethyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040254
2-(2,2-dimethylcyclopropyl)-1-propylbenzimidazole-5-carbonitrile
CID 107003447
2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile
CID 107941810
2-(5-methylthiophen-2-yl)-1-propylbenzimidazole-5-carbonitrile
CID 65040636
2-cycloheptyl-1-propylbenzimidazole-5-carbonitrile
CID 65040307
2-(2-methyl-4-pyridinyl)-1-propylbenzimidazole-5-carbonitrile
CID 106754381
2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 68764810
2-(2-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040443

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile (CID 66263869) is 2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile is CCCn1c([C@H](C)O)nc2cc(C#N)ccc21.
What is the InChIKey of 2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile?
The InChIKey is KCSCTVQYZNGHHG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O/c1-3-6-16-12-5-4-10(8-14)7-11(12)15-13(16)9(2)17/h4-5,7,9,17H,3,6H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile?
2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxyethyl]-1-propylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 66263869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).