3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid

C19H19NO3 — CID 166226898

IUPAC3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNCC2=Cc3ccccc3OC2)c1
InChIInChI=1S/C19H19NO3/c21-19(22)17-6-3-4-14(10-17)8-9-20-12-15-11-16-5-1-2-7-18(16)23-13-15/h1-7,10-11,20H,8-9,12-13H2,(H,21,22)
InChIKeyMBEQEMHMMKQFEL-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.99
Rot. Bonds6

About 3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid

3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid (PubChem CID 166226898) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid
PubChem CID166226898
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNCC2=Cc3ccccc3OC2)c1
InChIInChI=1S/C19H19NO3/c21-19(22)17-6-3-4-14(10-17)8-9-20-12-15-11-16-5-1-2-7-18(16)23-13-15/h1-7,10-11,20H,8-9,12-13H2,(H,21,22)
InChIKeyMBEQEMHMMKQFEL-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.99
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

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CID 177277751
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3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid
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3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2H-chromene-3-carboxylate
CID 7441797
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
3-[2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)ethyl]benzoic acid
CID 166224471
3-[2-[(2-hydroxybenzoyl)amino]ethyl]benzoic acid
CID 63795110
3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid
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3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
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3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid (CID 166226898) is 3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid is O=C(O)c1cccc(CCNCC2=Cc3ccccc3OC2)c1.
What is the InChIKey of 3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid?
The InChIKey is MBEQEMHMMKQFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-19(22)17-6-3-4-14(10-17)8-9-20-12-15-11-16-5-1-2-7-18(16)23-13-15/h1-7,10-11,20H,8-9,12-13H2,(H,21,22).
What are the key properties of 3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid?
3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid has a molecular weight of 309.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2H-chromen-3-ylmethylamino)ethyl]benzoic acid is sourced from PubChem (CID 166226898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).