4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline

C21H15N3 — CID 154631953

IUPAC4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline
SMILESNc1ccc(-c2nc3c(ccc4c5ccccc5ccc43)[nH]2)cc1
InChIInChI=1S/C21H15N3/c22-15-8-5-14(6-9-15)21-23-19-12-11-17-16-4-2-1-3-13(16)7-10-18(17)20(19)24-21/h1-12H,22H2,(H,23,24)
InChIKeyRCXXKJDUBGWLKX-UHFFFAOYSA-N
MW309.37 g/mol
LogP5.12
Rot. Bonds1

About 4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline

4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline (PubChem CID 154631953) has the molecular formula C21H15N3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline
PubChem CID154631953
Molecular FormulaC21H15N3
Molecular Weight309.37 g/mol
Exact Mass309.13
IUPAC Name4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline
SMILESNc1ccc(-c2nc3c(ccc4c5ccccc5ccc43)[nH]2)cc1
InChIInChI=1S/C21H15N3/c22-15-8-5-14(6-9-15)21-23-19-12-11-17-16-4-2-1-3-13(16)7-10-18(17)20(19)24-21/h1-12H,22H2,(H,23,24)
InChIKeyRCXXKJDUBGWLKX-UHFFFAOYSA-N
XLogP5.12
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.37
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole
CID 87410342
2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole
CID 156701775
2-(4-aminophenyl)-4-fluoro-1H-benzimidazol-5-amine
CID 171780777
2-(4-aminophenyl)-1H-phenanthro[9,10-d]imidazole-5,10-diamine
CID 162720673
2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-1,1,2,2-tetraphenylethyl]-1H-naphtho[2,1-e]benzimidazole
CID 175709970
3H-benzo[e]benzimidazol-2-ylmethyl 4-aminobenzoate
CID 1160352
2-phenyl-1H-phenanthro[9,10-d]imidazole
CID 626372
2-(4-fluorophenyl)-1H-phenanthro[9,10-d]imidazole
CID 699593
chrysene;iron
CID 157379031
4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline
CID 84636861
2-naphthalen-1-yl-1H-benzimidazole-4-carbonitrile
CID 104720555
2-(2-phenyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-5-amine
CID 58882240

Frequently Asked Questions

What is the IUPAC name of 4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline?
The IUPAC name of 4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline (CID 154631953) is 4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline.
What is the SMILES notation for 4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline?
The canonical SMILES for 4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline is Nc1ccc(-c2nc3c(ccc4c5ccccc5ccc43)[nH]2)cc1.
What is the InChIKey of 4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline?
The InChIKey is RCXXKJDUBGWLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3/c22-15-8-5-14(6-9-15)21-23-19-12-11-17-16-4-2-1-3-13(16)7-10-18(17)20(19)24-21/h1-12H,22H2,(H,23,24).
What are the key properties of 4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline?
4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline has a molecular weight of 309.37 g/mol, XLogP of 5.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline is sourced from PubChem (CID 154631953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).