1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea

C15H16FN3O2 — CID 107694378

IUPAC1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(NCc2cc(F)ccc2O)cc1
InChIInChI=1S/C15H16FN3O2/c1-17-15(21)19-13-5-3-12(4-6-13)18-9-10-8-11(16)2-7-14(10)20/h2-8,18,20H,9H2,1H3,(H2,17,19,21)
InChIKeyFRATUDMWRBSRGL-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.89
Rot. Bonds4

About 1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea

1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea (PubChem CID 107694378) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea
PubChem CID107694378
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(NCc2cc(F)ccc2O)cc1
InChIInChI=1S/C15H16FN3O2/c1-17-15(21)19-13-5-3-12(4-6-13)18-9-10-8-11(16)2-7-14(10)20/h2-8,18,20H,9H2,1H3,(H2,17,19,21)
InChIKeyFRATUDMWRBSRGL-UHFFFAOYSA-N
XLogP2.89
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-fluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744329
1-[4-[(2-fluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744437
4-fluoro-2-[(4-propylanilino)methyl]phenol
CID 103947766
[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]methanesulfonamide
CID 107694380
4-[(2-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 103605319
1-[4-[(2,6-difluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744335
4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 103947759
1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea
CID 66159553
1-methyl-3-[4-[(4-methylsulfanylphenyl)methylamino]phenyl]urea
CID 43744305
2-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]-N-methylacetamide
CID 43714112
1-[4-(butylamino)phenyl]-3-methylurea
CID 43744434
1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea
CID 62950033

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea (CID 107694378) is 1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea is CNC(=O)Nc1ccc(NCc2cc(F)ccc2O)cc1.
What is the InChIKey of 1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea?
The InChIKey is FRATUDMWRBSRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-17-15(21)19-13-5-3-12(4-6-13)18-9-10-8-11(16)2-7-14(10)20/h2-8,18,20H,9H2,1H3,(H2,17,19,21).
What are the key properties of 1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea?
1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea has a molecular weight of 289.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea is sourced from PubChem (CID 107694378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).