3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol

C16H15N3O2 — CID 61320323

IUPAC3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccccc2-n2ccnc2)c1O
InChIInChI=1S/C16H15N3O2/c20-15-7-3-4-12(16(15)21)10-18-13-5-1-2-6-14(13)19-9-8-17-11-19/h1-9,11,18,20-21H,10H2
InChIKeySRPKNRZQOIZQRT-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.90
Rot. Bonds4

About 3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol

3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol (PubChem CID 61320323) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol
PubChem CID61320323
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccccc2-n2ccnc2)c1O
InChIInChI=1S/C16H15N3O2/c20-15-7-3-4-12(16(15)21)10-18-13-5-1-2-6-14(13)19-9-8-17-11-19/h1-9,11,18,20-21H,10H2
InChIKeySRPKNRZQOIZQRT-UHFFFAOYSA-N
XLogP2.90
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(2-imidazol-1-ylanilino)methyl]phenol
CID 115951077
N-[(2-ethylphenyl)methyl]-2-imidazol-1-ylaniline
CID 62392271
3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
CID 61318676
2-imidazol-1-yl-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 103347464
N-[(3,5-dichlorophenyl)methyl]-2-imidazol-1-ylaniline
CID 60789771
2-imidazol-1-yl-N-(pyrazin-2-ylmethyl)aniline
CID 62763592
3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61318684
2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol
CID 115904144
2-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]aniline
CID 43673464
N-(2-ethylbutyl)-2-imidazol-1-ylaniline
CID 43673499
N-[(1-ethylimidazol-2-yl)methyl]-2-imidazol-1-ylaniline
CID 62355714
2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 115951256

Frequently Asked Questions

What is the IUPAC name of 3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol (CID 61320323) is 3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol is Oc1cccc(CNc2ccccc2-n2ccnc2)c1O.
What is the InChIKey of 3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol?
The InChIKey is SRPKNRZQOIZQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c20-15-7-3-4-12(16(15)21)10-18-13-5-1-2-6-14(13)19-9-8-17-11-19/h1-9,11,18,20-21H,10H2.
What are the key properties of 3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol?
3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol has a molecular weight of 281.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61320323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).