1-anilino-3-propoxypropan-2-one

C12H17NO2 — CID 116555401

IUPAC1-anilino-3-propoxypropan-2-one
SMILESCCCOCC(=O)CNc1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-8-15-10-12(14)9-13-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKeyMYZPPEPVCXHOJO-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.09
Rot. Bonds7

About 1-anilino-3-propoxypropan-2-one

1-anilino-3-propoxypropan-2-one (PubChem CID 116555401) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-anilino-3-propoxypropan-2-one.

Molecular Properties

Compound Name1-anilino-3-propoxypropan-2-one
PubChem CID116555401
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-anilino-3-propoxypropan-2-one
SMILESCCCOCC(=O)CNc1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-8-15-10-12(14)9-13-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKeyMYZPPEPVCXHOJO-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-anilinoacetate
CID 61302862
2-anilino-N-(2-propoxyphenyl)acetamide
CID 51286142
1-anilino-3-cyclopropylpropan-2-one
CID 116555451
2-[2-(2-anilinoethoxy)ethoxy]acetic acid
CID 101429259
4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione
CID 101062104
2-(4-propoxyanilino)acetic acid
CID 15310375
2-anilinoacetic acid;hydrazine
CID 67393863
2-propoxyethyl 2-(4-methylanilino)acetate
CID 63685417
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044
2-anilino-N-[2-oxo-2-(propylamino)ethyl]acetamide;hydrochloride
CID 119689818
2-anilino-N,N-diethylacetamide;hydrochloride
CID 119671427
2-(2-anilinoethoxy)ethyl butanoate
CID 102065089

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-propoxypropan-2-one?
The IUPAC name of 1-anilino-3-propoxypropan-2-one (CID 116555401) is 1-anilino-3-propoxypropan-2-one.
What is the SMILES notation for 1-anilino-3-propoxypropan-2-one?
The canonical SMILES for 1-anilino-3-propoxypropan-2-one is CCCOCC(=O)CNc1ccccc1.
What is the InChIKey of 1-anilino-3-propoxypropan-2-one?
The InChIKey is MYZPPEPVCXHOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-8-15-10-12(14)9-13-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3.
What are the key properties of 1-anilino-3-propoxypropan-2-one?
1-anilino-3-propoxypropan-2-one has a molecular weight of 207.27 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-propoxypropan-2-one is sourced from PubChem (CID 116555401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).