methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate

C13H17NO3 — CID 18778485

IUPACmethyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate
SMILESC=CCNCc1ccc(OCC(=O)OC)cc1
InChIInChI=1S/C13H17NO3/c1-3-8-14-9-11-4-6-12(7-5-11)17-10-13(15)16-2/h3-7,14H,1,8-10H2,2H3
InChIKeySOQNJJRVIDJDFQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.51
Rot. Bonds7

About methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate

methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate (PubChem CID 18778485) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate
PubChem CID18778485
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate
SMILESC=CCNCc1ccc(OCC(=O)OC)cc1
InChIInChI=1S/C13H17NO3/c1-3-8-14-9-11-4-6-12(7-5-11)17-10-13(15)16-2/h3-7,14H,1,8-10H2,2H3
InChIKeySOQNJJRVIDJDFQ-UHFFFAOYSA-N
XLogP1.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291776
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate
CID 43676782
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
methyl 2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenoxy]acetate
CID 91382246
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-[4-[3-(dimethylamino)propyl]phenoxy]acetate
CID 20820636
2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid
CID 102535724
methyl 2-[4-[bis(2-hydroxyethyl)amino]phenoxy]acetate
CID 22096865

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate (CID 18778485) is methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate is C=CCNCc1ccc(OCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate?
The InChIKey is SOQNJJRVIDJDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-8-14-9-11-4-6-12(7-5-11)17-10-13(15)16-2/h3-7,14H,1,8-10H2,2H3.
What are the key properties of methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate?
methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate has a molecular weight of 235.28 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate is sourced from PubChem (CID 18778485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).