2-(2-aminophenyl)acetic acid;pent-1-yne

C13H17NO2 — CID 88718243

IUPAC2-(2-aminophenyl)acetic acid;pent-1-yne
SMILESC#CCCC.Nc1ccccc1CC(=O)O
InChIInChI=1S/C8H9NO2.C5H8/c9-7-4-2-1-3-6(7)5-8(10)11;1-3-5-4-2/h1-4H,5,9H2,(H,10,11);1H,4-5H2,2H3
InChIKeyCVAUDWBMGOHRAB-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.32
Rot. Bonds3

About 2-(2-aminophenyl)acetic acid;pent-1-yne

2-(2-aminophenyl)acetic acid;pent-1-yne (PubChem CID 88718243) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(2-aminophenyl)acetic acid;pent-1-yne.

Molecular Properties

Compound Name2-(2-aminophenyl)acetic acid;pent-1-yne
PubChem CID88718243
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(2-aminophenyl)acetic acid;pent-1-yne
SMILESC#CCCC.Nc1ccccc1CC(=O)O
InChIInChI=1S/C8H9NO2.C5H8/c9-7-4-2-1-3-6(7)5-8(10)11;1-3-5-4-2/h1-4H,5,9H2,(H,10,11);1H,4-5H2,2H3
InChIKeyCVAUDWBMGOHRAB-UHFFFAOYSA-N
XLogP2.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenyl)-N-prop-2-ynylacetamide
CID 61118028
benzene-1,2-diamine;propanoic acid
CID 158630762
ethane;2-ethylaniline
CID 90841248
2-ethylaniline;propane
CID 143529464
CID 172781038
CID 172781038
2-(3-amino-2-ethylphenyl)acetic acid
CID 91873822
5-(2-aminophenyl)-4-oxopentanoic acid
CID 161359618
2-(2-propylphenyl)acetic acid
CID 46897017
2-(2-aminophenyl)acetyl bromide;hydrobromide
CID 71437218
2-ethylaniline;sulfuric acid
CID 67820112
2-(2-aminophenyl)-N-methylacetamide
CID 16772909
azane;2-(2-ethylphenyl)acetic acid
CID 70384426

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)acetic acid;pent-1-yne?
The IUPAC name of 2-(2-aminophenyl)acetic acid;pent-1-yne (CID 88718243) is 2-(2-aminophenyl)acetic acid;pent-1-yne.
What is the SMILES notation for 2-(2-aminophenyl)acetic acid;pent-1-yne?
The canonical SMILES for 2-(2-aminophenyl)acetic acid;pent-1-yne is C#CCCC.Nc1ccccc1CC(=O)O.
What is the InChIKey of 2-(2-aminophenyl)acetic acid;pent-1-yne?
The InChIKey is CVAUDWBMGOHRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C5H8/c9-7-4-2-1-3-6(7)5-8(10)11;1-3-5-4-2/h1-4H,5,9H2,(H,10,11);1H,4-5H2,2H3.
What are the key properties of 2-(2-aminophenyl)acetic acid;pent-1-yne?
2-(2-aminophenyl)acetic acid;pent-1-yne has a molecular weight of 219.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)acetic acid;pent-1-yne is sourced from PubChem (CID 88718243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).