methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate

C15H19NO3 — CID 55062919

IUPACmethyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OC)c1cc(C)ccc1OC
InChIInChI=1S/C15H19NO3/c1-6-9-16-15(3,14(17)19-5)12-10-11(2)7-8-13(12)18-4/h1,7-8,10,16H,9H2,2-5H3
InChIKeyNQQBBRPXCDNPQS-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.61
Rot. Bonds5

About methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate

methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate (PubChem CID 55062919) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate
PubChem CID55062919
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate
SMILESC#CCNC(C)(C(=O)OC)c1cc(C)ccc1OC
InChIInChI=1S/C15H19NO3/c1-6-9-16-15(3,14(17)19-5)12-10-11(2)7-8-13(12)18-4/h1,7-8,10,16H,9H2,2-5H3
InChIKeyNQQBBRPXCDNPQS-UHFFFAOYSA-N
XLogP1.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-dimethylphenyl)-2-(prop-2-ynylamino)propanoate
CID 55063389
2-(ethylamino)-2-(2-methoxy-5-methylphenyl)propanoic acid
CID 43753817
methyl 2-(2,5-dichlorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62366157
2-(2-methoxy-5-methylphenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341396
methyl 2-(2,5-dimethoxyphenyl)-2-(2-methoxyethylamino)propanoate
CID 62540483
ethyl 2-(cyclopropylamino)-2-(2-methoxy-5-methylphenyl)propanoate
CID 60796294
ethyl 2-(butan-2-ylamino)-2-(2-methoxy-5-methylphenyl)propanoate
CID 61025042
2-[2-(dimethylamino)ethylamino]-2-(2-methoxy-5-methylphenyl)propanamide
CID 60992003
methyl 2-(2-methoxyphenyl)-2-(2-methylpropylamino)propanoate
CID 54895241
3-(2-methoxy-5-methylphenyl)pentan-3-ol
CID 62796425
2-(cyclohexylamino)-2-(2-methoxy-5-methylphenyl)propanamide
CID 60998168
2-cyano-N-[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]acetamide
CID 115173415

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate?
The IUPAC name of methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate (CID 55062919) is methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate.
What is the SMILES notation for methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate?
The canonical SMILES for methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate is C#CCNC(C)(C(=O)OC)c1cc(C)ccc1OC.
What is the InChIKey of methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate?
The InChIKey is NQQBBRPXCDNPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-6-9-16-15(3,14(17)19-5)12-10-11(2)7-8-13(12)18-4/h1,7-8,10,16H,9H2,2-5H3.
What are the key properties of methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate?
methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate has a molecular weight of 261.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-5-methylphenyl)-2-(prop-2-ynylamino)propanoate is sourced from PubChem (CID 55062919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).