2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid

C12H13NO2 — CID 62352736

IUPAC2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
SMILESC#CCNC(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C12H13NO2/c1-3-7-13-11(12(14)15)10-6-4-5-9(2)8-10/h1,4-6,8,11,13H,7H2,2H3,(H,14,15)
InChIKeyHHFCCIHRAAYYCQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.34
Rot. Bonds4

About 2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid

2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid (PubChem CID 62352736) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
PubChem CID62352736
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
SMILESC#CCNC(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C12H13NO2/c1-3-7-13-11(12(14)15)10-6-4-5-9(2)8-10/h1,4-6,8,11,13H,7H2,2H3,(H,14,15)
InChIKeyHHFCCIHRAAYYCQ-UHFFFAOYSA-N
XLogP1.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355300
2-(furan-2-ylmethylamino)-2-(3-methylphenyl)acetic acid
CID 84750176
2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid
CID 84750225
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353698
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355305
2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-(3-methylphenyl)acetic acid
CID 167884017
2-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-(3-methylphenyl)acetic acid
CID 166287763
2-(3-hydroxyphenyl)-2-[(4-methylphenyl)methylamino]acetic acid
CID 84746836
2-(2-methoxyphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353700
(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide
CID 9357599
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 81363547

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid?
The IUPAC name of 2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid (CID 62352736) is 2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid.
What is the SMILES notation for 2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid?
The canonical SMILES for 2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid is C#CCNC(C(=O)O)c1cccc(C)c1.
What is the InChIKey of 2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid?
The InChIKey is HHFCCIHRAAYYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-7-13-11(12(14)15)10-6-4-5-9(2)8-10/h1,4-6,8,11,13H,7H2,2H3,(H,14,15).
What are the key properties of 2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid?
2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid has a molecular weight of 203.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid is sourced from PubChem (CID 62352736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).