4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol

C16H14ClN3O — CID 43673555

IUPAC4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol
SMILESOc1ccc(Cl)cc1CNc1ccccc1-n1ccnc1
InChIInChI=1S/C16H14ClN3O/c17-13-5-6-16(21)12(9-13)10-19-14-3-1-2-4-15(14)20-8-7-18-11-20/h1-9,11,19,21H,10H2
InChIKeyLXDKFVFFGORIMH-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.84
Rot. Bonds4

About 4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol

4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol (PubChem CID 43673555) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol
PubChem CID43673555
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol
SMILESOc1ccc(Cl)cc1CNc1ccccc1-n1ccnc1
InChIInChI=1S/C16H14ClN3O/c17-13-5-6-16(21)12(9-13)10-19-14-3-1-2-4-15(14)20-8-7-18-11-20/h1-9,11,19,21H,10H2
InChIKeyLXDKFVFFGORIMH-UHFFFAOYSA-N
XLogP3.84
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol (CID 43673555) is 4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol is Oc1ccc(Cl)cc1CNc1ccccc1-n1ccnc1.
What is the InChIKey of 4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol?
The InChIKey is LXDKFVFFGORIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-13-5-6-16(21)12(9-13)10-19-14-3-1-2-4-15(14)20-8-7-18-11-20/h1-9,11,19,21H,10H2.
What are the key properties of 4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol?
4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol has a molecular weight of 299.76 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol is sourced from PubChem (CID 43673555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).