4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline

C16H17N3 — CID 81454969

IUPAC4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline
SMILESCc1cccc2nc(Cc3ccc(N)cc3)n(C)c12
InChIInChI=1S/C16H17N3/c1-11-4-3-5-14-16(11)19(2)15(18-14)10-12-6-8-13(17)9-7-12/h3-9H,10,17H2,1-2H3
InChIKeySMFWTGBSDXGBNI-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.05
Rot. Bonds2

About 4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline

4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline (PubChem CID 81454969) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline
PubChem CID81454969
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline
SMILESCc1cccc2nc(Cc3ccc(N)cc3)n(C)c12
InChIInChI=1S/C16H17N3/c1-11-4-3-5-14-16(11)19(2)15(18-14)10-12-6-8-13(17)9-7-12/h3-9H,10,17H2,1-2H3
InChIKeySMFWTGBSDXGBNI-UHFFFAOYSA-N
XLogP3.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline (CID 81454969) is 4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline is Cc1cccc2nc(Cc3ccc(N)cc3)n(C)c12.
What is the InChIKey of 4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is SMFWTGBSDXGBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-11-4-3-5-14-16(11)19(2)15(18-14)10-12-6-8-13(17)9-7-12/h3-9H,10,17H2,1-2H3.
What are the key properties of 4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline?
4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 251.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,7-dimethylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 81454969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).