5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline

C17H18F2N4 — CID 94750354

IUPAC5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline
SMILESCc1ccc(-c2nc3cc(F)c(F)cc3n2CCCN)cc1N
InChIInChI=1S/C17H18F2N4/c1-10-3-4-11(7-14(10)21)17-22-15-8-12(18)13(19)9-16(15)23(17)6-2-5-20/h3-4,7-9H,2,5-6,20-21H2,1H3
InChIKeyTVZLOISDGJYQNH-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.22
Rot. Bonds4

About 5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline

5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline (PubChem CID 94750354) has the molecular formula C17H18F2N4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline.

Molecular Properties

Compound Name5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline
PubChem CID94750354
Molecular FormulaC17H18F2N4
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline
SMILESCc1ccc(-c2nc3cc(F)c(F)cc3n2CCCN)cc1N
InChIInChI=1S/C17H18F2N4/c1-10-3-4-11(7-14(10)21)17-22-15-8-12(18)13(19)9-16(15)23(17)6-2-5-20/h3-4,7-9H,2,5-6,20-21H2,1H3
InChIKeyTVZLOISDGJYQNH-UHFFFAOYSA-N
XLogP3.22
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline
CID 82146344
2-[2-(3,4-dimethylphenyl)-5,6-difluorobenzimidazol-1-yl]ethanamine
CID 82146233
3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propan-1-amine
CID 82146184
5-(1-butyl-5-fluorobenzimidazol-2-yl)-2-methylaniline
CID 82332135
5-(5-fluoro-1-propylbenzimidazol-2-yl)-2-methylaniline
CID 60784700
4-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butan-1-amine
CID 94748001
3-(5,6-difluoro-2-thiophen-2-ylbenzimidazol-1-yl)propan-1-amine
CID 82146177
2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine
CID 94750264
3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propan-1-amine
CID 82146076
4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 82150475
3-(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)propan-1-amine
CID 94749237
5-(1,5-diethylbenzimidazol-2-yl)-2-methylaniline
CID 82333570

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline?
The IUPAC name of 5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline (CID 94750354) is 5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline.
What is the SMILES notation for 5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline?
The canonical SMILES for 5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline is Cc1ccc(-c2nc3cc(F)c(F)cc3n2CCCN)cc1N.
What is the InChIKey of 5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline?
The InChIKey is TVZLOISDGJYQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4/c1-10-3-4-11(7-14(10)21)17-22-15-8-12(18)13(19)9-16(15)23(17)6-2-5-20/h3-4,7-9H,2,5-6,20-21H2,1H3.
What are the key properties of 5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline?
5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline has a molecular weight of 316.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline is sourced from PubChem (CID 94750354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).