2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol

C18H20F2N4O — CID 155539134

IUPAC2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol
SMILESCCN(CCNc1nc2ccccc2[nH]1)Cc1cc(F)cc(F)c1O
InChIInChI=1S/C18H20F2N4O/c1-2-24(11-12-9-13(19)10-14(20)17(12)25)8-7-21-18-22-15-5-3-4-6-16(15)23-18/h3-6,9-10,25H,2,7-8,11H2,1H3,(H2,21,22,23)
InChIKeyDJHBMAWSCJBLDW-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.48
Rot. Bonds7

About 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol

2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol (PubChem CID 155539134) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol
PubChem CID155539134
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol
SMILESCCN(CCNc1nc2ccccc2[nH]1)Cc1cc(F)cc(F)c1O
InChIInChI=1S/C18H20F2N4O/c1-2-24(11-12-9-13(19)10-14(20)17(12)25)8-7-21-18-22-15-5-3-4-6-16(15)23-18/h3-6,9-10,25H,2,7-8,11H2,1H3,(H2,21,22,23)
InChIKeyDJHBMAWSCJBLDW-UHFFFAOYSA-N
XLogP3.48
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.48
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]-4,6-difluorophenol?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol (CID 155539134) is 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol is CCN(CCNc1nc2ccccc2[nH]1)Cc1cc(F)cc(F)c1O.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol?
The InChIKey is DJHBMAWSCJBLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O/c1-2-24(11-12-9-13(19)10-14(20)17(12)25)8-7-21-18-22-15-5-3-4-6-16(15)23-18/h3-6,9-10,25H,2,7-8,11H2,1H3,(H2,21,22,23).
What are the key properties of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol?
2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-4,6-difluorophenol has a molecular weight of 346.38 g/mol, XLogP of 3.48, 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]-4,6-difluorophenol is sourced from PubChem (CID 155539134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).