methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate

C13H17NO2 — CID 115461356

IUPACmethyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
SMILESC=CCNCc1ccccc1CC(=O)OC
InChIInChI=1S/C13H17NO2/c1-3-8-14-10-12-7-5-4-6-11(12)9-13(15)16-2/h3-7,14H,1,8-10H2,2H3
InChIKeyWVVOLUOBNIFUNY-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.68
Rot. Bonds6

About methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate

methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate (PubChem CID 115461356) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
PubChem CID115461356
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
SMILESC=CCNCc1ccccc1CC(=O)OC
InChIInChI=1S/C13H17NO2/c1-3-8-14-10-12-7-5-4-6-11(12)9-13(15)16-2/h3-7,14H,1,8-10H2,2H3
InChIKeyWVVOLUOBNIFUNY-UHFFFAOYSA-N
XLogP1.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-methoxyphenyl)methyl]prop-2-en-1-amine
CID 4722320
methyl 2-[2-[(2,2-difluoroethylamino)methyl]phenyl]acetate
CID 115462288
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate
CID 83113830
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate
CID 106133501
methyl 3-[[2-[2-[bis(prop-2-enyl)amino]ethyl]phenyl]methylamino]propanoate
CID 163658785
methyl 2-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenyl]acetate
CID 115461412
methyl 2-[(2-ethylphenyl)methylamino]acetate
CID 62390681
methyl 2-[2-[(2-butoxyethylamino)methyl]phenyl]acetate
CID 115461715
methyl 2-[2-[[(3-methyloxetan-3-yl)methylamino]methyl]phenyl]acetate
CID 115462176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate (CID 115461356) is methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate is C=CCNCc1ccccc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate?
The InChIKey is WVVOLUOBNIFUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-8-14-10-12-7-5-4-6-11(12)9-13(15)16-2/h3-7,14H,1,8-10H2,2H3.
What are the key properties of methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate?
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate has a molecular weight of 219.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate is sourced from PubChem (CID 115461356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).