4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane

C14H21NO3 — CID 143679976

IUPAC4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane
SMILESCC.CC(C(=O)N(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3.C2H6/c1-8(11(14)13(2)3)9-4-6-10(7-5-9)12(15)16;1-2/h4-8H,1-3H3,(H,15,16);1-2H3
InChIKeyPOXLEHFHRKJBNL-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.60
Rot. Bonds3

About 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane

4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane (PubChem CID 143679976) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane.

Molecular Properties

Compound Name4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane
PubChem CID143679976
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane
SMILESCC.CC(C(=O)N(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3.C2H6/c1-8(11(14)13(2)3)9-4-6-10(7-5-9)12(15)16;1-2/h4-8H,1-3H3,(H,15,16);1-2H3
InChIKeyPOXLEHFHRKJBNL-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
CID 118928762
2-(4-methoxyphenyl)-N,N-dimethylpropanamide
CID 20710885
4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;(2S)-N,N-dimethyl-2-phenylpropanamide;hydrochloride
CID 161285414
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
2-(3-benzoylphenyl)-N,N-dimethylpropanamide
CID 3042316
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
1-(1-hydroxyethylamino)ethanol;terephthalic acid
CID 175260616

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane?
The IUPAC name of 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane (CID 143679976) is 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane.
What is the SMILES notation for 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane?
The canonical SMILES for 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane is CC.CC(C(=O)N(C)C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane?
The InChIKey is POXLEHFHRKJBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C2H6/c1-8(11(14)13(2)3)9-4-6-10(7-5-9)12(15)16;1-2/h4-8H,1-3H3,(H,15,16);1-2H3.
What are the key properties of 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane?
4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane has a molecular weight of 251.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane is sourced from PubChem (CID 143679976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).