1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one

C17H21N3O2 — CID 82258463

IUPAC1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one
SMILESCCC(NCc1cccnc1)C(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C17H21N3O2/c1-3-15(20-11-12-5-4-8-19-10-12)17(21)13-6-7-16(22-2)14(18)9-13/h4-10,15,20H,3,11,18H2,1-2H3
InChIKeyTURMFPHOYUBAJB-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.42
Rot. Bonds7

About 1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one

1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one (PubChem CID 82258463) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one
PubChem CID82258463
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one
SMILESCCC(NCc1cccnc1)C(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C17H21N3O2/c1-3-15(20-11-12-5-4-8-19-10-12)17(21)13-6-7-16(22-2)14(18)9-13/h4-10,15,20H,3,11,18H2,1-2H3
InChIKeyTURMFPHOYUBAJB-UHFFFAOYSA-N
XLogP2.42
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]amino]ethyl]acetamide
CID 82258455
(1S)-1-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)propan-1-amine
CID 948867
1-(3-amino-4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82258581
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 15463407
1-(2,5-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 43182272
1-(3-amino-4-ethoxyphenyl)-2-[(2-fluorophenyl)methylamino]butan-1-one
CID 82258509
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4259090
4-amino-3-methoxy-N-(2-pyridin-3-ylethyl)benzamide
CID 104782485
(E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one
CID 39346635

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one?
The IUPAC name of 1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one (CID 82258463) is 1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one.
What is the SMILES notation for 1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one?
The canonical SMILES for 1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one is CCC(NCc1cccnc1)C(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of 1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one?
The InChIKey is TURMFPHOYUBAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-15(20-11-12-5-4-8-19-10-12)17(21)13-6-7-16(22-2)14(18)9-13/h4-10,15,20H,3,11,18H2,1-2H3.
What are the key properties of 1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one?
1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one has a molecular weight of 299.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methoxyphenyl)-2-(pyridin-3-ylmethylamino)butan-1-one is sourced from PubChem (CID 82258463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).