ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate

C16H25NO2 — CID 65235879

IUPACethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OCC)c1ccc(C)cc1C
InChIInChI=1S/C16H25NO2/c1-5-9-17-15(11-16(18)19-6-2)14-8-7-12(3)10-13(14)4/h7-8,10,15,17H,5-6,9,11H2,1-4H3
InChIKeyOHVWVRCQXPOXHB-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.30
Rot. Bonds7

About ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate

ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate (PubChem CID 65235879) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
PubChem CID65235879
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OCC)c1ccc(C)cc1C
InChIInChI=1S/C16H25NO2/c1-5-9-17-15(11-16(18)19-6-2)14-8-7-12(3)10-13(14)4/h7-8,10,15,17H,5-6,9,11H2,1-4H3
InChIKeyOHVWVRCQXPOXHB-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2,5-dimethylphenyl)-3-(ethylamino)propanoate
CID 65233713
[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046984
N-[2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 64651316
1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
CID 114977787
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
ethyl 2-[2-(2,4-dimethylphenyl)-2-(methylamino)ethyl]sulfanylacetate
CID 64614375
ethyl N-[2-amino-1-(2,4-dimethylphenyl)ethyl]carbamate
CID 24689241
1-(2,4-dimethylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028958
1-(2,4-dimethylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845635
N-[1-(2,4-dimethylphenyl)-2-phenoxyethyl]propan-1-amine
CID 63416221
ethyl 2-(2,4-dimethylphenyl)-2-(2-methoxyethylamino)acetate
CID 55084921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate?
The IUPAC name of ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate (CID 65235879) is ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate is CCCNC(CC(=O)OCC)c1ccc(C)cc1C.
What is the InChIKey of ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate?
The InChIKey is OHVWVRCQXPOXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-9-17-15(11-16(18)19-6-2)14-8-7-12(3)10-13(14)4/h7-8,10,15,17H,5-6,9,11H2,1-4H3.
What are the key properties of ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate?
ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate has a molecular weight of 263.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate is sourced from PubChem (CID 65235879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).