methyl (E)-3-(benzylamino)pent-2-enoate

C13H17NO2 — CID 15786846

IUPACmethyl (E)-3-(benzylamino)pent-2-enoate
SMILESCC/C(=C\C(=O)OC)NCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-12(9-13(15)16-2)14-10-11-7-5-4-6-8-11/h4-9,14H,3,10H2,1-2H3/b12-9+
InChIKeyJBFNVRJQZHFTRZ-FMIVXFBMSA-N
MW219.28 g/mol
LogP2.24
Rot. Bonds5

About methyl (E)-3-(benzylamino)pent-2-enoate

methyl (E)-3-(benzylamino)pent-2-enoate (PubChem CID 15786846) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (E)-3-(benzylamino)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(benzylamino)pent-2-enoate
PubChem CID15786846
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (E)-3-(benzylamino)pent-2-enoate
SMILESCC/C(=C\C(=O)OC)NCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-12(9-13(15)16-2)14-10-11-7-5-4-6-8-11/h4-9,14H,3,10H2,1-2H3/b12-9+
InChIKeyJBFNVRJQZHFTRZ-FMIVXFBMSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 684171
Methyl 3-(N-benzylamino)propionate
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Methyl 5-(benzylcarbamoyl)-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 874068
4-(cyclohexylamino)-6-[(E)-2-phenylethenyl]pyran-2-one
CID 54584086
Methyl 3-(benzylamino)-2-methylpropanoate
CID 97781
(3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one
CID 11469996
3-Acetamido-3-phenylacrylic acid
CID 6229408
(3E)-3-[1-(2-phenylethylamino)ethylidene]-2-oxolanone
CID 6392532
4-[(1-Phenylethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 2851262
(Z)-3-Amino-3-phenyl-acrylic acid ethyl ester
CID 6287361
4-Benzylamino-pent-3-en-2-one
CID 5368278
(z)-Ethyl 3-(benzylamino)but-2-enoate
CID 11117536

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(benzylamino)pent-2-enoate?
The IUPAC name of methyl (E)-3-(benzylamino)pent-2-enoate (CID 15786846) is methyl (E)-3-(benzylamino)pent-2-enoate.
What is the SMILES notation for methyl (E)-3-(benzylamino)pent-2-enoate?
The canonical SMILES for methyl (E)-3-(benzylamino)pent-2-enoate is CC/C(=C\C(=O)OC)NCc1ccccc1.
What is the InChIKey of methyl (E)-3-(benzylamino)pent-2-enoate?
The InChIKey is JBFNVRJQZHFTRZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-12(9-13(15)16-2)14-10-11-7-5-4-6-8-11/h4-9,14H,3,10H2,1-2H3/b12-9+.
What are the key properties of methyl (E)-3-(benzylamino)pent-2-enoate?
methyl (E)-3-(benzylamino)pent-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(benzylamino)pent-2-enoate is sourced from PubChem (CID 15786846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).