3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline

C19H17N3 — CID 1093227

IUPAC3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline
SMILESNc1cccc(CCc2nc3cc4ccccc4cc3[nH]2)c1
InChIInChI=1S/C19H17N3/c20-16-7-3-4-13(10-16)8-9-19-21-17-11-14-5-1-2-6-15(14)12-18(17)22-19/h1-7,10-12H,8-9,20H2,(H,21,22)
InChIKeyJISYKVUSPLFSRH-UHFFFAOYSA-N
MW287.37 g/mol
LogP4.08
Rot. Bonds3

About 3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline

3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline (PubChem CID 1093227) has the molecular formula C19H17N3 and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline
PubChem CID1093227
Molecular FormulaC19H17N3
Molecular Weight287.37 g/mol
Exact Mass287.14
IUPAC Name3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline
SMILESNc1cccc(CCc2nc3cc4ccccc4cc3[nH]2)c1
InChIInChI=1S/C19H17N3/c20-16-7-3-4-13(10-16)8-9-19-21-17-11-14-5-1-2-6-15(14)12-18(17)22-19/h1-7,10-12H,8-9,20H2,(H,21,22)
InChIKeyJISYKVUSPLFSRH-UHFFFAOYSA-N
XLogP4.08
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 12132
CID 12132
CID 675
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CID 12855
CID 12855
CID 2387
CID 2387
CID 24260
CID 24260
CID 101259
CID 101259
CID 824226
CID 824226
CID 50921533
CID 50921533
CID 345677
CID 345677
CID 1282
CID 1282
CID 200946
CID 200946
CID 899323
CID 899323

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline?
The IUPAC name of 3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline (CID 1093227) is 3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline is Nc1cccc(CCc2nc3cc4ccccc4cc3[nH]2)c1.
What is the InChIKey of 3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline?
The InChIKey is JISYKVUSPLFSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3/c20-16-7-3-4-13(10-16)8-9-19-21-17-11-14-5-1-2-6-15(14)12-18(17)22-19/h1-7,10-12H,8-9,20H2,(H,21,22).
What are the key properties of 3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline?
3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline has a molecular weight of 287.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzo[f]benzimidazol-2-yl)ethyl]aniline is sourced from PubChem (CID 1093227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).