4-(1,5,7-trimethylbenzimidazol-2-yl)aniline

C16H17N3 — CID 84634338

IUPAC4-(1,5,7-trimethylbenzimidazol-2-yl)aniline
SMILESCc1cc(C)c2c(c1)nc(-c1ccc(N)cc1)n2C
InChIInChI=1S/C16H17N3/c1-10-8-11(2)15-14(9-10)18-16(19(15)3)12-4-6-13(17)7-5-12/h4-9H,17H2,1-3H3
InChIKeyTUICYMGFJGNWOW-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.44
Rot. Bonds1

About 4-(1,5,7-trimethylbenzimidazol-2-yl)aniline

4-(1,5,7-trimethylbenzimidazol-2-yl)aniline (PubChem CID 84634338) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(1,5,7-trimethylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-(1,5,7-trimethylbenzimidazol-2-yl)aniline
PubChem CID84634338
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-(1,5,7-trimethylbenzimidazol-2-yl)aniline
SMILESCc1cc(C)c2c(c1)nc(-c1ccc(N)cc1)n2C
InChIInChI=1S/C16H17N3/c1-10-8-11(2)15-14(9-10)18-16(19(15)3)12-4-6-13(17)7-5-12/h4-9H,17H2,1-3H3
InChIKeyTUICYMGFJGNWOW-UHFFFAOYSA-N
XLogP3.44
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5,7-trimethylbenzimidazol-2-yl)aniline?
The IUPAC name of 4-(1,5,7-trimethylbenzimidazol-2-yl)aniline (CID 84634338) is 4-(1,5,7-trimethylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 4-(1,5,7-trimethylbenzimidazol-2-yl)aniline?
The canonical SMILES for 4-(1,5,7-trimethylbenzimidazol-2-yl)aniline is Cc1cc(C)c2c(c1)nc(-c1ccc(N)cc1)n2C.
What is the InChIKey of 4-(1,5,7-trimethylbenzimidazol-2-yl)aniline?
The InChIKey is TUICYMGFJGNWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-10-8-11(2)15-14(9-10)18-16(19(15)3)12-4-6-13(17)7-5-12/h4-9H,17H2,1-3H3.
What are the key properties of 4-(1,5,7-trimethylbenzimidazol-2-yl)aniline?
4-(1,5,7-trimethylbenzimidazol-2-yl)aniline has a molecular weight of 251.33 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5,7-trimethylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 84634338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).