2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol

C18H22N4O — CID 155556323

IUPAC2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol
SMILESCCN(CCNc1nc2ccccc2[nH]1)Cc1ccccc1O
InChIInChI=1S/C18H22N4O/c1-2-22(13-14-7-3-6-10-17(14)23)12-11-19-18-20-15-8-4-5-9-16(15)21-18/h3-10,23H,2,11-13H2,1H3,(H2,19,20,21)
InChIKeyGZYUXUDZVJQRAR-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.20
Rot. Bonds7

About 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol

2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol (PubChem CID 155556323) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol
PubChem CID155556323
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol
SMILESCCN(CCNc1nc2ccccc2[nH]1)Cc1ccccc1O
InChIInChI=1S/C18H22N4O/c1-2-22(13-14-7-3-6-10-17(14)23)12-11-19-18-20-15-8-4-5-9-16(15)21-18/h3-10,23H,2,11-13H2,1H3,(H2,19,20,21)
InChIKeyGZYUXUDZVJQRAR-UHFFFAOYSA-N
XLogP3.20
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol (CID 155556323) is 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol is CCN(CCNc1nc2ccccc2[nH]1)Cc1ccccc1O.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol?
The InChIKey is GZYUXUDZVJQRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-22(13-14-7-3-6-10-17(14)23)12-11-19-18-20-15-8-4-5-9-16(15)21-18/h3-10,23H,2,11-13H2,1H3,(H2,19,20,21).
What are the key properties of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol?
2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol has a molecular weight of 310.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]phenol is sourced from PubChem (CID 155556323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).