2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol

C16H14ClN3O — CID 91110726

IUPAC2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol
SMILESOc1c(Cl)cccc1NC(c1ccccc1)c1cnc[nH]1
InChIInChI=1S/C16H14ClN3O/c17-12-7-4-8-13(16(12)21)20-15(14-9-18-10-19-14)11-5-2-1-3-6-11/h1-10,15,20-21H,(H,18,19)
InChIKeyXZFIZXIYBQRYAK-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.97
Rot. Bonds4

About 2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol

2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol (PubChem CID 91110726) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol.

Molecular Properties

Compound Name2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol
PubChem CID91110726
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol
SMILESOc1c(Cl)cccc1NC(c1ccccc1)c1cnc[nH]1
InChIInChI=1S/C16H14ClN3O/c17-12-7-4-8-13(16(12)21)20-15(14-9-18-10-19-14)11-5-2-1-3-6-11/h1-10,15,20-21H,(H,18,19)
InChIKeyXZFIZXIYBQRYAK-UHFFFAOYSA-N
XLogP3.97
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
The IUPAC name of 2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol (CID 91110726) is 2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol.
What is the SMILES notation for 2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
The canonical SMILES for 2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol is Oc1c(Cl)cccc1NC(c1ccccc1)c1cnc[nH]1.
What is the InChIKey of 2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
The InChIKey is XZFIZXIYBQRYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-12-7-4-8-13(16(12)21)20-15(14-9-18-10-19-14)11-5-2-1-3-6-11/h1-10,15,20-21H,(H,18,19).
What are the key properties of 2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol?
2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol has a molecular weight of 299.76 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[1H-imidazol-5-yl(phenyl)methyl]amino]phenol is sourced from PubChem (CID 91110726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).