N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide

C13H19FN2O2 — CID 112606293

IUPACN-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1cccc(F)c1O
InChIInChI=1S/C13H19FN2O2/c1-9(2)13(18)16-7-6-15-8-10-4-3-5-11(14)12(10)17/h3-5,9,15,17H,6-8H2,1-2H3,(H,16,18)
InChIKeyOSMTXLXMMBJMLY-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.39
Rot. Bonds6

About N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide

N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide (PubChem CID 112606293) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
PubChem CID112606293
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC NameN-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNCc1cccc(F)c1O
InChIInChI=1S/C13H19FN2O2/c1-9(2)13(18)16-7-6-15-8-10-4-3-5-11(14)12(10)17/h3-5,9,15,17H,6-8H2,1-2H3,(H,16,18)
InChIKeyOSMTXLXMMBJMLY-UHFFFAOYSA-N
XLogP1.39
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 112606322
2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl carbamate
CID 112607237
3-[(3-fluoro-2-hydroxyphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115972838
N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide
CID 66387835
N-[2-[(2,6-dichlorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 28651326
2-[(2-ethoxyethylamino)methyl]-6-fluorophenol
CID 112606435
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
2-fluoro-6-[(3-methylbutan-2-ylamino)methyl]phenol
CID 112606368
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711
N-[2-[[2-(difluoromethoxy)phenyl]methylamino]ethyl]-2-methylpropanamide
CID 28651324
2-fluoro-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]phenol
CID 103948161

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide (CID 112606293) is N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNCc1cccc(F)c1O.
What is the InChIKey of N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide?
The InChIKey is OSMTXLXMMBJMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-9(2)13(18)16-7-6-15-8-10-4-3-5-11(14)12(10)17/h3-5,9,15,17H,6-8H2,1-2H3,(H,16,18).
What are the key properties of N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide?
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide has a molecular weight of 254.30 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 112606293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).