2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine

C17H24N4 — CID 114461907

IUPAC2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine
SMILESCC(C)(C)C1=CCN(Cc2nc3ccc(N)cc3[nH]2)CC1
InChIInChI=1S/C17H24N4/c1-17(2,3)12-6-8-21(9-7-12)11-16-19-14-5-4-13(18)10-15(14)20-16/h4-6,10H,7-9,11,18H2,1-3H3,(H,19,20)
InChIKeyKMBUYAWLBIDZQZ-UHFFFAOYSA-N
MW284.41 g/mol
LogP3.32
Rot. Bonds2

About 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine

2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine (PubChem CID 114461907) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine
PubChem CID114461907
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine
SMILESCC(C)(C)C1=CCN(Cc2nc3ccc(N)cc3[nH]2)CC1
InChIInChI=1S/C17H24N4/c1-17(2,3)12-6-8-21(9-7-12)11-16-19-14-5-4-13(18)10-15(14)20-16/h4-6,10H,7-9,11,18H2,1-3H3,(H,19,20)
InChIKeyKMBUYAWLBIDZQZ-UHFFFAOYSA-N
XLogP3.32
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine (CID 114461907) is 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine is CC(C)(C)C1=CCN(Cc2nc3ccc(N)cc3[nH]2)CC1.
What is the InChIKey of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine?
The InChIKey is KMBUYAWLBIDZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4/c1-17(2,3)12-6-8-21(9-7-12)11-16-19-14-5-4-13(18)10-15(14)20-16/h4-6,10H,7-9,11,18H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine?
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine has a molecular weight of 284.41 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 114461907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).