2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid

C13H15NO2 — CID 62355300

IUPAC2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid
SMILESC#CCNC(C(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H15NO2/c1-4-7-14-12(13(15)16)11-6-5-9(2)10(3)8-11/h1,5-6,8,12,14H,7H2,2-3H3,(H,15,16)
InChIKeyHFMIQNLTCSQJOH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.65
Rot. Bonds4

About 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid

2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid (PubChem CID 62355300) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid
PubChem CID62355300
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid
SMILESC#CCNC(C(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H15NO2/c1-4-7-14-12(13(15)16)11-6-5-9(2)10(3)8-11/h1,5-6,8,12,14H,7H2,2-3H3,(H,15,16)
InChIKeyHFMIQNLTCSQJOH-UHFFFAOYSA-N
XLogP1.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62352736
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353698
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355305
ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 63648457
2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
CID 66480181
2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 62353693
2-(2-methoxyphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353700
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
(2S)-N-(3-chloro-4-methylphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide
CID 9357599
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642
methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid
CID 60993854

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid?
The IUPAC name of 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid (CID 62355300) is 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid?
The canonical SMILES for 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid is C#CCNC(C(=O)O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid?
The InChIKey is HFMIQNLTCSQJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-7-14-12(13(15)16)11-6-5-9(2)10(3)8-11/h1,5-6,8,12,14H,7H2,2-3H3,(H,15,16).
What are the key properties of 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid?
2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid has a molecular weight of 217.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid is sourced from PubChem (CID 62355300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).