3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea

C11H17FN4O — CID 83116888

IUPAC3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1cccc(F)c1N
InChIInChI=1S/C11H17FN4O/c1-16(2)11(17)15-7-6-14-9-5-3-4-8(12)10(9)13/h3-5,14H,6-7,13H2,1-2H3,(H,15,17)
InChIKeyATIVFGOPGKZUBX-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.09
Rot. Bonds4

About 3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea

3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea (PubChem CID 83116888) has the molecular formula C11H17FN4O and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea
PubChem CID83116888
Molecular FormulaC11H17FN4O
Molecular Weight240.28 g/mol
Exact Mass240.14
IUPAC Name3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1cccc(F)c1N
InChIInChI=1S/C11H17FN4O/c1-16(2)11(17)15-7-6-14-9-5-3-4-8(12)10(9)13/h3-5,14H,6-7,13H2,1-2H3,(H,15,17)
InChIKeyATIVFGOPGKZUBX-UHFFFAOYSA-N
XLogP1.09
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115197
3-[2-(3-amino-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83117237
3-(2-anilinoethyl)-1,1-dimethylurea
CID 142040993
N-[2-(dimethylcarbamoylamino)ethyl]-3-fluoro-2-hydrazinylbenzamide
CID 83114769
1-N-butyl-3-fluorobenzene-1,2-diamine
CID 60783282
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
3-fluoro-1-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255756
2-[2-(2-amino-3-fluoroanilino)ethoxy]acetamide
CID 106234436
3-[2-[(6-amino-3-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83116884
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
CID 83115354
3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea
CID 83116433
1-N-(2,2-dimethylpropyl)-3-fluorobenzene-1,2-diamine
CID 61167849

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea (CID 83116888) is 3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1cccc(F)c1N.
What is the InChIKey of 3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea?
The InChIKey is ATIVFGOPGKZUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O/c1-16(2)11(17)15-7-6-14-9-5-3-4-8(12)10(9)13/h3-5,14H,6-7,13H2,1-2H3,(H,15,17).
What are the key properties of 3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea?
3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea has a molecular weight of 240.28 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).