1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one

C19H23FN2O2 — CID 82258509

IUPAC1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one
SMILESCCOc1ccc(C(=O)C(CC)NCc2ccccc2F)cc1N
InChIInChI=1S/C19H23FN2O2/c1-3-17(22-12-14-7-5-6-8-15(14)20)19(23)13-9-10-18(24-4-2)16(21)11-13/h5-11,17,22H,3-4,12,21H2,1-2H3
InChIKeyZBGHYWFYXGUTGO-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.56
Rot. Bonds8

About 1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one

1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one (PubChem CID 82258509) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one
PubChem CID82258509
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one
SMILESCCOc1ccc(C(=O)C(CC)NCc2ccccc2F)cc1N
InChIInChI=1S/C19H23FN2O2/c1-3-17(22-12-14-7-5-6-8-15(14)20)19(23)13-9-10-18(24-4-2)16(21)11-13/h5-11,17,22H,3-4,12,21H2,1-2H3
InChIKeyZBGHYWFYXGUTGO-UHFFFAOYSA-N
XLogP3.56
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one
CID 82256734
ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate
CID 86789377
1-(3-amino-4-ethoxyphenyl)-2-(tert-butylamino)propan-1-one
CID 82258520
3-amino-4-ethoxy-N-(1-hydroxybutan-2-yl)benzamide
CID 61094806
3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82256769
ethyl 4-amino-3-[(2-fluorophenyl)methoxy]benzoate
CID 82778634
3-amino-4-ethoxy-N-ethyl-N-(2-methylbutyl)benzamide
CID 79477369
3-amino-4-ethoxy-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 82070377
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66530993
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
N-[2-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]amino]ethyl]acetamide
CID 82258455
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one?
The IUPAC name of 1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one (CID 82258509) is 1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one.
What is the SMILES notation for 1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one?
The canonical SMILES for 1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one is CCOc1ccc(C(=O)C(CC)NCc2ccccc2F)cc1N.
What is the InChIKey of 1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one?
The InChIKey is ZBGHYWFYXGUTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-3-17(22-12-14-7-5-6-8-15(14)20)19(23)13-9-10-18(24-4-2)16(21)11-13/h5-11,17,22H,3-4,12,21H2,1-2H3.
What are the key properties of 1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one?
1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one has a molecular weight of 330.40 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one is sourced from PubChem (CID 82258509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).