4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile

C17H16N4O — CID 78145014

IUPAC4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile
SMILESCC(O)C(N)c1nc2ccc(-c3ccc(C#N)cc3)cc2[nH]1
InChIInChI=1S/C17H16N4O/c1-10(22)16(19)17-20-14-7-6-13(8-15(14)21-17)12-4-2-11(9-18)3-5-12/h2-8,10,16,22H,19H2,1H3,(H,20,21)
InChIKeyPSRFEOWGUNBMQL-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.48
Rot. Bonds3

About 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile

4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile (PubChem CID 78145014) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile
PubChem CID78145014
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile
SMILESCC(O)C(N)c1nc2ccc(-c3ccc(C#N)cc3)cc2[nH]1
InChIInChI=1S/C17H16N4O/c1-10(22)16(19)17-20-14-7-6-13(8-15(14)21-17)12-4-2-11(9-18)3-5-12/h2-8,10,16,22H,19H2,1H3,(H,20,21)
InChIKeyPSRFEOWGUNBMQL-UHFFFAOYSA-N
XLogP2.48
TPSA98.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile (CID 78145014) is 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile is CC(O)C(N)c1nc2ccc(-c3ccc(C#N)cc3)cc2[nH]1.
What is the InChIKey of 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile?
The InChIKey is PSRFEOWGUNBMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-10(22)16(19)17-20-14-7-6-13(8-15(14)21-17)12-4-2-11(9-18)3-5-12/h2-8,10,16,22H,19H2,1H3,(H,20,21).
What are the key properties of 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile?
4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile is sourced from PubChem (CID 78145014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).