methyl 2-[benzyl(prop-2-ynyl)amino]acetate

C13H15NO2 — CID 87487327

IUPACmethyl 2-[benzyl(prop-2-ynyl)amino]acetate
SMILESC#CCN(CC(=O)OC)Cc1ccccc1
InChIInChI=1S/C13H15NO2/c1-3-9-14(11-13(15)16-2)10-12-7-5-4-6-8-12/h1,4-8H,9-11H2,2H3
InChIKeyYSVTWOHNYCMEFM-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.29
Rot. Bonds5

About methyl 2-[benzyl(prop-2-ynyl)amino]acetate

methyl 2-[benzyl(prop-2-ynyl)amino]acetate (PubChem CID 87487327) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 2-[benzyl(prop-2-ynyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl(prop-2-ynyl)amino]acetate
PubChem CID87487327
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 2-[benzyl(prop-2-ynyl)amino]acetate
SMILESC#CCN(CC(=O)OC)Cc1ccccc1
InChIInChI=1S/C13H15NO2/c1-3-9-14(11-13(15)16-2)10-12-7-5-4-6-8-12/h1,4-8H,9-11H2,2H3
InChIKeyYSVTWOHNYCMEFM-UHFFFAOYSA-N
XLogP1.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 67493893
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781
methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 102185593
methyl 2-[benzyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]acetate
CID 60565095
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
methyl 2-[benzyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60565339
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate
CID 47050174
methyl 2-[[2-[benzyl(ethyl)amino]-2-oxoethyl]-[(3,5-dimethoxyphenyl)methyl]amino]acetate
CID 47548926
2-[(2-methoxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79274704
methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl(prop-2-ynyl)amino]acetate?
The IUPAC name of methyl 2-[benzyl(prop-2-ynyl)amino]acetate (CID 87487327) is methyl 2-[benzyl(prop-2-ynyl)amino]acetate.
What is the SMILES notation for methyl 2-[benzyl(prop-2-ynyl)amino]acetate?
The canonical SMILES for methyl 2-[benzyl(prop-2-ynyl)amino]acetate is C#CCN(CC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl 2-[benzyl(prop-2-ynyl)amino]acetate?
The InChIKey is YSVTWOHNYCMEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-9-14(11-13(15)16-2)10-12-7-5-4-6-8-12/h1,4-8H,9-11H2,2H3.
What are the key properties of methyl 2-[benzyl(prop-2-ynyl)amino]acetate?
methyl 2-[benzyl(prop-2-ynyl)amino]acetate has a molecular weight of 217.27 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl(prop-2-ynyl)amino]acetate is sourced from PubChem (CID 87487327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).