2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine

C16H24N4 — CID 62975044

IUPAC2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine
SMILESCN1CCC(Nc2ccc3nc(C(C)(C)C)[nH]c3c2)C1
InChIInChI=1S/C16H24N4/c1-16(2,3)15-18-13-6-5-11(9-14(13)19-15)17-12-7-8-20(4)10-12/h5-6,9,12,17H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyVQWATXQSDQMWPE-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.98
Rot. Bonds2

About 2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine

2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine (PubChem CID 62975044) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine
PubChem CID62975044
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine
SMILESCN1CCC(Nc2ccc3nc(C(C)(C)C)[nH]c3c2)C1
InChIInChI=1S/C16H24N4/c1-16(2,3)15-18-13-6-5-11(9-14(13)19-15)17-12-7-8-20(4)10-12/h5-6,9,12,17H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyVQWATXQSDQMWPE-UHFFFAOYSA-N
XLogP2.98
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine (CID 62975044) is 2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine is CN1CCC(Nc2ccc3nc(C(C)(C)C)[nH]c3c2)C1.
What is the InChIKey of 2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine?
The InChIKey is VQWATXQSDQMWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-16(2,3)15-18-13-6-5-11(9-14(13)19-15)17-12-7-8-20(4)10-12/h5-6,9,12,17H,7-8,10H2,1-4H3,(H,18,19).
What are the key properties of 2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine?
2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine has a molecular weight of 272.40 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(1-methylpyrrolidin-3-yl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 62975044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).