3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile

C19H21N5O — CID 155524634

IUPAC3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile
SMILESCCN(CCNc1nc2ccccc2[nH]1)Cc1cc(C#N)ccc1O
InChIInChI=1S/C19H21N5O/c1-2-24(13-15-11-14(12-20)7-8-18(15)25)10-9-21-19-22-16-5-3-4-6-17(16)23-19/h3-8,11,25H,2,9-10,13H2,1H3,(H2,21,22,23)
InChIKeySGTNOUIJAMBVRP-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.07
Rot. Bonds7

About 3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile

3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile (PubChem CID 155524634) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile
PubChem CID155524634
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile
SMILESCCN(CCNc1nc2ccccc2[nH]1)Cc1cc(C#N)ccc1O
InChIInChI=1S/C19H21N5O/c1-2-24(13-15-11-14(12-20)7-8-18(15)25)10-9-21-19-22-16-5-3-4-6-17(16)23-19/h3-8,11,25H,2,9-10,13H2,1H3,(H2,21,22,23)
InChIKeySGTNOUIJAMBVRP-UHFFFAOYSA-N
XLogP3.07
TPSA87.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile (CID 155524634) is 3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile is CCN(CCNc1nc2ccccc2[nH]1)Cc1cc(C#N)ccc1O.
What is the InChIKey of 3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile?
The InChIKey is SGTNOUIJAMBVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-2-24(13-15-11-14(12-20)7-8-18(15)25)10-9-21-19-22-16-5-3-4-6-17(16)23-19/h3-8,11,25H,2,9-10,13H2,1H3,(H2,21,22,23).
What are the key properties of 3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile?
3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 155524634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).