4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol

C17H16ClN3O — CID 1096453

IUPAC4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol
SMILESCn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C17H16ClN3O/c1-21-15(12-5-3-2-4-6-12)11-20-17(21)19-10-13-9-14(18)7-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,19,20)
InChIKeyDDKNQLXCEDHYBP-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.06
Rot. Bonds4

About 4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol

4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol (PubChem CID 1096453) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol
PubChem CID1096453
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol
SMILESCn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C17H16ClN3O/c1-21-15(12-5-3-2-4-6-12)11-20-17(21)19-10-13-9-14(18)7-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,19,20)
InChIKeyDDKNQLXCEDHYBP-UHFFFAOYSA-N
XLogP4.06
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.06
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-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol (CID 1096453) is 4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol is Cn1c(-c2ccccc2)cnc1NCc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol?
The InChIKey is DDKNQLXCEDHYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-21-15(12-5-3-2-4-6-12)11-20-17(21)19-10-13-9-14(18)7-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,19,20).
What are the key properties of 4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol?
4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol has a molecular weight of 313.79 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1-methyl-5-phenylimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 1096453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).