methyl 2-benzyl-4-(dimethylamino)butanoate

C14H21NO2 — CID 170551265

IUPACmethyl 2-benzyl-4-(dimethylamino)butanoate
SMILESCOC(=O)C(CCN(C)C)Cc1ccccc1
InChIInChI=1S/C14H21NO2/c1-15(2)10-9-13(14(16)17-3)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyATTKUBPAJTZQCU-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.97
Rot. Bonds6

About methyl 2-benzyl-4-(dimethylamino)butanoate

methyl 2-benzyl-4-(dimethylamino)butanoate (PubChem CID 170551265) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-benzyl-4-(dimethylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-(dimethylamino)butanoate
PubChem CID170551265
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-benzyl-4-(dimethylamino)butanoate
SMILESCOC(=O)C(CCN(C)C)Cc1ccccc1
InChIInChI=1S/C14H21NO2/c1-15(2)10-9-13(14(16)17-3)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyATTKUBPAJTZQCU-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-benzyl-4-methyl-5-oxohexanoate
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(2-benzyl-3-methoxy-3-oxopropyl)-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]phosphinic acid
CID 67908234
methyl 2-methyl-3-phenylpropanoate
CID 11105919
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methyl 2-benzyl-3-(carbamothioylamino)propanoate
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CID 100937736
methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
CID 59131552
dimethyl 4-benzyl-2,2-dimethoxypentanedioate
CID 15097817
methyl 2-benzyl-3-triethoxysilylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-(dimethylamino)butanoate?
The IUPAC name of methyl 2-benzyl-4-(dimethylamino)butanoate (CID 170551265) is methyl 2-benzyl-4-(dimethylamino)butanoate.
What is the SMILES notation for methyl 2-benzyl-4-(dimethylamino)butanoate?
The canonical SMILES for methyl 2-benzyl-4-(dimethylamino)butanoate is COC(=O)C(CCN(C)C)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-4-(dimethylamino)butanoate?
The InChIKey is ATTKUBPAJTZQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-15(2)10-9-13(14(16)17-3)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3.
What are the key properties of methyl 2-benzyl-4-(dimethylamino)butanoate?
methyl 2-benzyl-4-(dimethylamino)butanoate has a molecular weight of 235.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-(dimethylamino)butanoate is sourced from PubChem (CID 170551265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).