2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine

C16H25N3O — CID 62508319

IUPAC2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine
SMILESCCOCCCn1c(C(C)(C)C)nc2cc(N)ccc21
InChIInChI=1S/C16H25N3O/c1-5-20-10-6-9-19-14-8-7-12(17)11-13(14)18-15(19)16(2,3)4/h7-8,11H,5-6,9-10,17H2,1-4H3
InChIKeySAJXXBRSLOQVRV-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.34
Rot. Bonds5

About 2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine

2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine (PubChem CID 62508319) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine
PubChem CID62508319
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine
SMILESCCOCCCn1c(C(C)(C)C)nc2cc(N)ccc21
InChIInChI=1S/C16H25N3O/c1-5-20-10-6-9-19-14-8-7-12(17)11-13(14)18-15(19)16(2,3)4/h7-8,11H,5-6,9-10,17H2,1-4H3
InChIKeySAJXXBRSLOQVRV-UHFFFAOYSA-N
XLogP3.34
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine (CID 62508319) is 2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine is CCOCCCn1c(C(C)(C)C)nc2cc(N)ccc21.
What is the InChIKey of 2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine?
The InChIKey is SAJXXBRSLOQVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-5-20-10-6-9-19-14-8-7-12(17)11-13(14)18-15(19)16(2,3)4/h7-8,11H,5-6,9-10,17H2,1-4H3.
What are the key properties of 2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine?
2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine has a molecular weight of 275.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(3-ethoxypropyl)benzimidazol-5-amine is sourced from PubChem (CID 62508319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).