ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate

C14H19NO3 — CID 107230720

IUPACethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1cccc(CO)c1
InChIInChI=1S/C14H19NO3/c1-2-18-14(17)7-4-8-15-10-12-5-3-6-13(9-12)11-16/h3-7,9,15-16H,2,8,10-11H2,1H3/b7-4+
InChIKeyGUCMRRWOISFFQX-QPJJXVBHSA-N
MW249.31 g/mol
LogP1.39
Rot. Bonds7

About ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate

ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate (PubChem CID 107230720) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate
PubChem CID107230720
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1cccc(CO)c1
InChIInChI=1S/C14H19NO3/c1-2-18-14(17)7-4-8-15-10-12-5-3-6-13(9-12)11-16/h3-7,9,15-16H,2,8,10-11H2,1H3/b7-4+
InChIKeyGUCMRRWOISFFQX-QPJJXVBHSA-N
XLogP1.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl 3-(hydroxymethyl)benzylcarbamate
CID 2794814
3-Acetoxymethyl-N,N,N-trimethylbenzenemethanaminium
CID 126883
3-[(3-Aminooxypropylamino)methyl]benzoic acid, dihydrochloride
CID 25210545
methyl (4S)-4-[[3-(hydroxymethyl)phenyl]methylamino]pentanoate
CID 97086845
[(4-Fluorophenyl)-(3-hydroxypropylamino)methyl] acetate
CID 151785580
N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]acetamide
CID 157037485
ethyl (E,4R,5R)-5-(benzylamino)-4-hydroxy-6-phenylmethoxyhex-2-enoate
CID 122383757
3,3,3-Trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid
CID 103241672
2,2-Difluoro-3-[[3-(methoxymethyl)phenyl]methylamino]propan-1-ol
CID 104857807
4-Fluoro-3-[[3-(2-methylpropoxy)propylamino]methyl]benzoic acid
CID 105682200
4-Fluoro-3-[[3-(2-methoxyethoxy)propylamino]methyl]benzoic acid
CID 105682248
4-Fluoro-3-[(5-methoxypentylamino)methyl]benzoic acid
CID 105942049

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate (CID 107230720) is ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate is CCOC(=O)/C=C/CNCc1cccc(CO)c1.
What is the InChIKey of ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate?
The InChIKey is GUCMRRWOISFFQX-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-18-14(17)7-4-8-15-10-12-5-3-6-13(9-12)11-16/h3-7,9,15-16H,2,8,10-11H2,1H3/b7-4+.
What are the key properties of ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate?
ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate has a molecular weight of 249.31 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate is sourced from PubChem (CID 107230720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).