2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline

C17H18FN3O2 — CID 84595226

IUPAC2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
SMILESCOc1cc(F)c(NCc2nc3ccccc3n2C)cc1OC
InChIInChI=1S/C17H18FN3O2/c1-21-14-7-5-4-6-12(14)20-17(21)10-19-13-9-16(23-3)15(22-2)8-11(13)18/h4-9,19H,10H2,1-3H3
InChIKeyJIPQKYQTQBMTHQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.34
Rot. Bonds5

About 2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline

2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline (PubChem CID 84595226) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
PubChem CID84595226
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
SMILESCOc1cc(F)c(NCc2nc3ccccc3n2C)cc1OC
InChIInChI=1S/C17H18FN3O2/c1-21-14-7-5-4-6-12(14)20-17(21)10-19-13-9-16(23-3)15(22-2)8-11(13)18/h4-9,19H,10H2,1-3H3
InChIKeyJIPQKYQTQBMTHQ-UHFFFAOYSA-N
XLogP3.34
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline (CID 84595226) is 2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline is COc1cc(F)c(NCc2nc3ccccc3n2C)cc1OC.
What is the InChIKey of 2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is JIPQKYQTQBMTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-21-14-7-5-4-6-12(14)20-17(21)10-19-13-9-16(23-3)15(22-2)8-11(13)18/h4-9,19H,10H2,1-3H3.
What are the key properties of 2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline?
2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 315.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,5-dimethoxy-N-[(1-methylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 84595226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).