4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile

C17H15N5O — CID 69440315

IUPAC4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(O)c(N)c2)n2ccnc2)cc1
InChIInChI=1S/C17H15N5O/c18-10-13-1-4-15(5-2-13)22(21-8-7-20-12-21)11-14-3-6-17(23)16(19)9-14/h1-9,12,23H,11,19H2
InChIKeyWPCYKLAAURIBBI-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.51
Rot. Bonds4

About 4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile

4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile (PubChem CID 69440315) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile
PubChem CID69440315
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(O)c(N)c2)n2ccnc2)cc1
InChIInChI=1S/C17H15N5O/c18-10-13-1-4-15(5-2-13)22(21-8-7-20-12-21)11-14-3-6-17(23)16(19)9-14/h1-9,12,23H,11,19H2
InChIKeyWPCYKLAAURIBBI-UHFFFAOYSA-N
XLogP2.51
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile?
The IUPAC name of 4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile (CID 69440315) is 4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile.
What is the SMILES notation for 4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile?
The canonical SMILES for 4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile is N#Cc1ccc(N(Cc2ccc(O)c(N)c2)n2ccnc2)cc1.
What is the InChIKey of 4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile?
The InChIKey is WPCYKLAAURIBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c18-10-13-1-4-15(5-2-13)22(21-8-7-20-12-21)11-14-3-6-17(23)16(19)9-14/h1-9,12,23H,11,19H2.
What are the key properties of 4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile?
4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile has a molecular weight of 305.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-hydroxyphenyl)methyl-imidazol-1-ylamino]benzonitrile is sourced from PubChem (CID 69440315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).