ethyl 3-(2,2-dimethylpropylamino)benzoate

C14H21NO2 — CID 61325546

IUPACethyl 3-(2,2-dimethylpropylamino)benzoate
SMILESCCOC(=O)c1cccc(NCC(C)(C)C)c1
InChIInChI=1S/C14H21NO2/c1-5-17-13(16)11-7-6-8-12(9-11)15-10-14(2,3)4/h6-9,15H,5,10H2,1-4H3
InChIKeyVLNXABNCBLMQCQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.32
Rot. Bonds4

About ethyl 3-(2,2-dimethylpropylamino)benzoate

ethyl 3-(2,2-dimethylpropylamino)benzoate (PubChem CID 61325546) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylpropylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylpropylamino)benzoate
PubChem CID61325546
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 3-(2,2-dimethylpropylamino)benzoate
SMILESCCOC(=O)c1cccc(NCC(C)(C)C)c1
InChIInChI=1S/C14H21NO2/c1-5-17-13(16)11-7-6-8-12(9-11)15-10-14(2,3)4/h6-9,15H,5,10H2,1-4H3
InChIKeyVLNXABNCBLMQCQ-UHFFFAOYSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 61319901
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
CID 103929675
ethyl 3-(cyanoamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylpropylamino)benzoate?
The IUPAC name of ethyl 3-(2,2-dimethylpropylamino)benzoate (CID 61325546) is ethyl 3-(2,2-dimethylpropylamino)benzoate.
What is the SMILES notation for ethyl 3-(2,2-dimethylpropylamino)benzoate?
The canonical SMILES for ethyl 3-(2,2-dimethylpropylamino)benzoate is CCOC(=O)c1cccc(NCC(C)(C)C)c1.
What is the InChIKey of ethyl 3-(2,2-dimethylpropylamino)benzoate?
The InChIKey is VLNXABNCBLMQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-17-13(16)11-7-6-8-12(9-11)15-10-14(2,3)4/h6-9,15H,5,10H2,1-4H3.
What are the key properties of ethyl 3-(2,2-dimethylpropylamino)benzoate?
ethyl 3-(2,2-dimethylpropylamino)benzoate has a molecular weight of 235.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylpropylamino)benzoate is sourced from PubChem (CID 61325546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).