2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol

C18H21FN4O — CID 139189546

IUPAC2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol
SMILESCCN(CCNc1nc2ccccc2[nH]1)Cc1cccc(F)c1O
InChIInChI=1S/C18H21FN4O/c1-2-23(12-13-6-5-7-14(19)17(13)24)11-10-20-18-21-15-8-3-4-9-16(15)22-18/h3-9,24H,2,10-12H2,1H3,(H2,20,21,22)
InChIKeyLYEHTVOPAFYMHR-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.34
Rot. Bonds7

About 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol

2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol (PubChem CID 139189546) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol
PubChem CID139189546
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol
SMILESCCN(CCNc1nc2ccccc2[nH]1)Cc1cccc(F)c1O
InChIInChI=1S/C18H21FN4O/c1-2-23(12-13-6-5-7-14(19)17(13)24)11-10-20-18-21-15-8-3-4-9-16(15)22-18/h3-9,24H,2,10-12H2,1H3,(H2,20,21,22)
InChIKeyLYEHTVOPAFYMHR-UHFFFAOYSA-N
XLogP3.34
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.34
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]-6-fluorophenol?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol (CID 139189546) is 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol is CCN(CCNc1nc2ccccc2[nH]1)Cc1cccc(F)c1O.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol?
The InChIKey is LYEHTVOPAFYMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-2-23(12-13-6-5-7-14(19)17(13)24)11-10-20-18-21-15-8-3-4-9-16(15)22-18/h3-9,24H,2,10-12H2,1H3,(H2,20,21,22).
What are the key properties of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol?
2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-6-fluorophenol has a molecular weight of 328.39 g/mol, XLogP of 3.34, 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]-6-fluorophenol is sourced from PubChem (CID 139189546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).