methyl 3-[benzyl(prop-2-enyl)amino]propanoate

C14H19NO2 — CID 101390902

IUPACmethyl 3-[benzyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(CCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-10-15(11-9-14(16)17-2)12-13-7-5-4-6-8-13/h3-8H,1,9-12H2,2H3
InChIKeyRNMRWEBCENHFNE-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.24
Rot. Bonds7

About methyl 3-[benzyl(prop-2-enyl)amino]propanoate

methyl 3-[benzyl(prop-2-enyl)amino]propanoate (PubChem CID 101390902) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 3-[benzyl(prop-2-enyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(prop-2-enyl)amino]propanoate
PubChem CID101390902
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 3-[benzyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(CCC(=O)OC)Cc1ccccc1
InChIInChI=1S/C14H19NO2/c1-3-10-15(11-9-14(16)17-2)12-13-7-5-4-6-8-13/h3-8H,1,9-12H2,2H3
InChIKeyRNMRWEBCENHFNE-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Dimethylaminoethyl acrylate benzyl chloride
CID 162073
1-Benzyl-3-methyl-4-piperidone
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1-(4-Nonylbenzyl)azetidine-3-carboxylic acid
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1-Benzyl-3,5-dimethylpiperidin-4-one
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3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
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Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
N-Benzyl-beta-alanine
CID 225173
Methyl 3-(N-benzylamino)propionate
CID 423871

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl(prop-2-enyl)amino]propanoate?
The IUPAC name of methyl 3-[benzyl(prop-2-enyl)amino]propanoate (CID 101390902) is methyl 3-[benzyl(prop-2-enyl)amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl(prop-2-enyl)amino]propanoate?
The canonical SMILES for methyl 3-[benzyl(prop-2-enyl)amino]propanoate is C=CCN(CCC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl 3-[benzyl(prop-2-enyl)amino]propanoate?
The InChIKey is RNMRWEBCENHFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-10-15(11-9-14(16)17-2)12-13-7-5-4-6-8-13/h3-8H,1,9-12H2,2H3.
What are the key properties of methyl 3-[benzyl(prop-2-enyl)amino]propanoate?
methyl 3-[benzyl(prop-2-enyl)amino]propanoate has a molecular weight of 233.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(prop-2-enyl)amino]propanoate is sourced from PubChem (CID 101390902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).