2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate

C14H20N2O2 — CID 12529188

IUPAC2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C14H20N2O2/c1-12(15)10-14(17)18-9-8-16(2)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11,15H2,1-2H3/b12-10-
InChIKeyUECDKJVOYBYWQP-BENRWUELSA-N
MW248.33 g/mol
LogP1.52
Rot. Bonds6

About 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate

2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate (PubChem CID 12529188) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate
PubChem CID12529188
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C14H20N2O2/c1-12(15)10-14(17)18-9-8-16(2)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11,15H2,1-2H3/b12-10-
InChIKeyUECDKJVOYBYWQP-BENRWUELSA-N
XLogP1.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate (CID 12529188) is 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate is C/C(N)=C/C(=O)OCCN(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate?
The InChIKey is UECDKJVOYBYWQP-BENRWUELSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-12(15)10-14(17)18-9-8-16(2)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11,15H2,1-2H3/b12-10-.
What are the key properties of 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate?
2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate has a molecular weight of 248.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]ethyl (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 12529188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).