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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Related Compounds

1-[N-[[4-[(amino-hydroxy-oxo-λ6-sulfanylidene)amino]-3-bromophenyl]methyl]-4-cyanoanilino]imidazole
CID 152532670
4-[(6-chloro-3-pyridinyl)methyl-imidazol-1-ylamino]benzonitrile
CID 87835680
4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 10689441
4-[N-imidazol-1-yl-4-(trifluoromethyl)anilino]benzonitrile
CID 10314410
methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate
CID 167439585
5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile
CID 16749021
4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 16749443
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 67504312
4-[2-(4-hydroxyphenyl)-1-imidazol-1-ylethyl]benzonitrile
CID 14231133
3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284896
[3-[2-(4-cyano-N-imidazol-1-ylanilino)-2-oxoethyl]-1-benzothiophen-6-yl] sulfamate
CID 69443961
4-[(4-aminoimidazol-1-yl)methyl]benzonitrile
CID 165473315

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).