2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol

C12H16N4O — CID 22486449

IUPAC2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol
SMILESNc1ccc(N(CCO)Cc2ncc[nH]2)cc1
InChIInChI=1S/C12H16N4O/c13-10-1-3-11(4-2-10)16(7-8-17)9-12-14-5-6-15-12/h1-6,17H,7-9,13H2,(H,14,15)
InChIKeyJDLJFUWMOMILIY-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.99
Rot. Bonds5

About 2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol

2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol (PubChem CID 22486449) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol
PubChem CID22486449
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol
SMILESNc1ccc(N(CCO)Cc2ncc[nH]2)cc1
InChIInChI=1S/C12H16N4O/c13-10-1-3-11(4-2-10)16(7-8-17)9-12-14-5-6-15-12/h1-6,17H,7-9,13H2,(H,14,15)
InChIKeyJDLJFUWMOMILIY-UHFFFAOYSA-N
XLogP0.99
TPSA78.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol?
The IUPAC name of 2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol (CID 22486449) is 2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol?
The canonical SMILES for 2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol is Nc1ccc(N(CCO)Cc2ncc[nH]2)cc1.
What is the InChIKey of 2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol?
The InChIKey is JDLJFUWMOMILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c13-10-1-3-11(4-2-10)16(7-8-17)9-12-14-5-6-15-12/h1-6,17H,7-9,13H2,(H,14,15).
What are the key properties of 2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol?
2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol has a molecular weight of 232.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-N-(1H-imidazol-2-ylmethyl)anilino]ethanol is sourced from PubChem (CID 22486449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).