3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline

C23H31N3 — CID 146379449

IUPAC3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
SMILESCCC(C)c1cc(C(C)(C)C)cc(N)c1-c1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C23H31N3/c1-8-13(2)17-11-16(23(5,6)7)12-18(24)21(17)22-25-19-9-14(3)15(4)10-20(19)26-22/h9-13H,8,24H2,1-7H3,(H,25,26)
InChIKeyULNRJAZLASDHKB-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.24
Rot. Bonds3

About 3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline

3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline (PubChem CID 146379449) has the molecular formula C23H31N3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
PubChem CID146379449
Molecular FormulaC23H31N3
Molecular Weight349.52 g/mol
Exact Mass349.25
IUPAC Name3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
SMILESCCC(C)c1cc(C(C)(C)C)cc(N)c1-c1nc2cc(C)c(C)cc2[nH]1
InChIInChI=1S/C23H31N3/c1-8-13(2)17-11-16(23(5,6)7)12-18(24)21(17)22-25-19-9-14(3)15(4)10-20(19)26-22/h9-13H,8,24H2,1-7H3,(H,25,26)
InChIKeyULNRJAZLASDHKB-UHFFFAOYSA-N
XLogP6.24
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline (CID 146379449) is 3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline is CCC(C)c1cc(C(C)(C)C)cc(N)c1-c1nc2cc(C)c(C)cc2[nH]1.
What is the InChIKey of 3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline?
The InChIKey is ULNRJAZLASDHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3/c1-8-13(2)17-11-16(23(5,6)7)12-18(24)21(17)22-25-19-9-14(3)15(4)10-20(19)26-22/h9-13H,8,24H2,1-7H3,(H,25,26).
What are the key properties of 3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline?
3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline has a molecular weight of 349.52 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-tert-butyl-2-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 146379449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).