2-(N-prop-2-ynylanilino)acetic acid

C11H11NO2 — CID 60839094

IUPAC2-(N-prop-2-ynylanilino)acetic acid
SMILESC#CCN(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H11NO2/c1-2-8-12(9-11(13)14)10-6-4-3-5-7-10/h1,3-7H,8-9H2,(H,13,14)
InChIKeyAPEFLTUSPIGJBL-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.21
Rot. Bonds4

About 2-(N-prop-2-ynylanilino)acetic acid

2-(N-prop-2-ynylanilino)acetic acid (PubChem CID 60839094) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(N-prop-2-ynylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-prop-2-ynylanilino)acetic acid
PubChem CID60839094
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-(N-prop-2-ynylanilino)acetic acid
SMILESC#CCN(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H11NO2/c1-2-8-12(9-11(13)14)10-6-4-3-5-7-10/h1,3-7H,8-9H2,(H,13,14)
InChIKeyAPEFLTUSPIGJBL-UHFFFAOYSA-N
XLogP1.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(ethylsulfamoyl)-N-prop-2-ynylanilino]acetic acid
CID 79273074
2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79273384
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
2-(2-carbamoyl-3-chloro-N-prop-2-ynylanilino)acetic acid
CID 79273233
2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid
CID 79273859
3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid
CID 82320230
2-[N-[(2-chloro-6-hydroxyphenyl)methyl]anilino]acetic acid
CID 114322179
2-[2-phenylethyl(prop-2-ynyl)amino]acetic acid
CID 79274920
2-[N-[(2-chloro-6-fluorophenyl)methyl]anilino]acetic acid
CID 39402744
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
2-(N-ethylanilino)-N-prop-2-ynylacetamide
CID 78914189
2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
CID 80741246

Frequently Asked Questions

What is the IUPAC name of 2-(N-prop-2-ynylanilino)acetic acid?
The IUPAC name of 2-(N-prop-2-ynylanilino)acetic acid (CID 60839094) is 2-(N-prop-2-ynylanilino)acetic acid.
What is the SMILES notation for 2-(N-prop-2-ynylanilino)acetic acid?
The canonical SMILES for 2-(N-prop-2-ynylanilino)acetic acid is C#CCN(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-prop-2-ynylanilino)acetic acid?
The InChIKey is APEFLTUSPIGJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-8-12(9-11(13)14)10-6-4-3-5-7-10/h1,3-7H,8-9H2,(H,13,14).
What are the key properties of 2-(N-prop-2-ynylanilino)acetic acid?
2-(N-prop-2-ynylanilino)acetic acid has a molecular weight of 189.21 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-prop-2-ynylanilino)acetic acid is sourced from PubChem (CID 60839094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).