2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine

C13H18N4O — CID 114465272

IUPAC2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine
SMILESC=C(C)COCCNc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H18N4O/c1-9(2)8-18-6-5-15-13-16-11-4-3-10(14)7-12(11)17-13/h3-4,7H,1,5-6,8,14H2,2H3,(H2,15,16,17)
InChIKeyUTAQVUPQSJQYMY-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.15
Rot. Bonds6

About 2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine

2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine (PubChem CID 114465272) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine
PubChem CID114465272
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine
SMILESC=C(C)COCCNc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H18N4O/c1-9(2)8-18-6-5-15-13-16-11-4-3-10(14)7-12(11)17-13/h3-4,7H,1,5-6,8,14H2,2H3,(H2,15,16,17)
InChIKeyUTAQVUPQSJQYMY-UHFFFAOYSA-N
XLogP2.15
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine 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-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine (CID 114465272) is 2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine is C=C(C)COCCNc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine?
The InChIKey is UTAQVUPQSJQYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9(2)8-18-6-5-15-13-16-11-4-3-10(14)7-12(11)17-13/h3-4,7H,1,5-6,8,14H2,2H3,(H2,15,16,17).
What are the key properties of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine?
2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine has a molecular weight of 246.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(2-methylprop-2-enoxy)ethyl]-3H-benzimidazole-2,5-diamine is sourced from PubChem (CID 114465272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).