anisole;4-[2-(ethylamino)ethyl]benzoic acid

C18H23NO3 — CID 174444655

IUPACanisole;4-[2-(ethylamino)ethyl]benzoic acid
SMILESCCNCCc1ccc(C(=O)O)cc1.COc1ccccc1
InChIInChI=1S/C11H15NO2.C7H8O/c1-2-12-8-7-9-3-5-10(6-4-9)11(13)14;1-8-7-5-3-2-4-6-7/h3-6,12H,2,7-8H2,1H3,(H,13,14);2-6H,1H3
InChIKeyYILXXCSKUCBKEN-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.23
Rot. Bonds6

About anisole;4-[2-(ethylamino)ethyl]benzoic acid

anisole;4-[2-(ethylamino)ethyl]benzoic acid (PubChem CID 174444655) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is anisole;4-[2-(ethylamino)ethyl]benzoic acid.

Molecular Properties

Compound Nameanisole;4-[2-(ethylamino)ethyl]benzoic acid
PubChem CID174444655
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameanisole;4-[2-(ethylamino)ethyl]benzoic acid
SMILESCCNCCc1ccc(C(=O)O)cc1.COc1ccccc1
InChIInChI=1S/C11H15NO2.C7H8O/c1-2-12-8-7-9-3-5-10(6-4-9)11(13)14;1-8-7-5-3-2-4-6-7/h3-6,12H,2,7-8H2,1H3,(H,13,14);2-6H,1H3
InChIKeyYILXXCSKUCBKEN-UHFFFAOYSA-N
XLogP3.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 62231026
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-[2-(2-oxopropylamino)ethyl]benzoic acid
CID 71393985
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 62837304
N-[2-(4-methoxyphenyl)ethyl]-2-phenylprop-2-en-1-amine
CID 115328049
N-[2-(4-methoxyphenyl)ethyl]-3,3,3-triphenylpropanamide
CID 11259109
N-ethyl-2-[2-(4-methoxyphenyl)ethylamino]-N-phenylacetamide
CID 109001184
5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104607952
anisole;methyl 4-methoxybenzoate
CID 158093995
N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
CID 18891957

Frequently Asked Questions

What is the IUPAC name of anisole;4-[2-(ethylamino)ethyl]benzoic acid?
The IUPAC name of anisole;4-[2-(ethylamino)ethyl]benzoic acid (CID 174444655) is anisole;4-[2-(ethylamino)ethyl]benzoic acid.
What is the SMILES notation for anisole;4-[2-(ethylamino)ethyl]benzoic acid?
The canonical SMILES for anisole;4-[2-(ethylamino)ethyl]benzoic acid is CCNCCc1ccc(C(=O)O)cc1.COc1ccccc1.
What is the InChIKey of anisole;4-[2-(ethylamino)ethyl]benzoic acid?
The InChIKey is YILXXCSKUCBKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C7H8O/c1-2-12-8-7-9-3-5-10(6-4-9)11(13)14;1-8-7-5-3-2-4-6-7/h3-6,12H,2,7-8H2,1H3,(H,13,14);2-6H,1H3.
What are the key properties of anisole;4-[2-(ethylamino)ethyl]benzoic acid?
anisole;4-[2-(ethylamino)ethyl]benzoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;4-[2-(ethylamino)ethyl]benzoic acid is sourced from PubChem (CID 174444655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).