2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine

C12H18N4O — CID 113449876

IUPAC2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine
SMILESCC(C)OCCNc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H18N4O/c1-8(2)17-6-5-14-12-15-10-4-3-9(13)7-11(10)16-12/h3-4,7-8H,5-6,13H2,1-2H3,(H2,14,15,16)
InChIKeyCYLSBZSFUQYPLX-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.98
Rot. Bonds5

About 2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine

2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine (PubChem CID 113449876) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine
PubChem CID113449876
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine
SMILESCC(C)OCCNc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H18N4O/c1-8(2)17-6-5-14-12-15-10-4-3-9(13)7-11(10)16-12/h3-4,7-8H,5-6,13H2,1-2H3,(H2,14,15,16)
InChIKeyCYLSBZSFUQYPLX-UHFFFAOYSA-N
XLogP1.98
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine?
The IUPAC name of 2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine (CID 113449876) is 2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine is CC(C)OCCNc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine?
The InChIKey is CYLSBZSFUQYPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-8(2)17-6-5-14-12-15-10-4-3-9(13)7-11(10)16-12/h3-4,7-8H,5-6,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine?
2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine has a molecular weight of 234.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine is sourced from PubChem (CID 113449876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).