2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid

C15H15NO4 — CID 65056826

IUPAC2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C15H15NO4/c17-13-7-6-11(8-14(13)18)9-16(10-15(19)20)12-4-2-1-3-5-12/h1-8,17-18H,9-10H2,(H,19,20)
InChIKeyXXXZZPQJIOTQNQ-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.19
Rot. Bonds5

About 2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid

2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid (PubChem CID 65056826) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid
PubChem CID65056826
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C15H15NO4/c17-13-7-6-11(8-14(13)18)9-16(10-15(19)20)12-4-2-1-3-5-12/h1-8,17-18H,9-10H2,(H,19,20)
InChIKeyXXXZZPQJIOTQNQ-UHFFFAOYSA-N
XLogP2.19
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[N-[(4-hydroxy-3,5-dimethylphenyl)methyl]anilino]acetic acid
CID 65059194
2-[N-[(2-hydroxy-5-methylphenyl)methyl]anilino]acetic acid
CID 65056920
2-[N-[(3-carbamoylphenyl)methyl]anilino]acetic acid
CID 60838242
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880
2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid
CID 115529550
2-[N-[(3-ethoxyphenyl)methyl]anilino]acetic acid
CID 39385265
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218
2-[N-[(2-chloro-6-hydroxyphenyl)methyl]anilino]acetic acid
CID 114322179
2-[(3,4-dihydroxyphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79284326
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid
CID 122189604
2-(3,4-dihydroxyphenyl)acetic acid
CID 547

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid?
The IUPAC name of 2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid (CID 65056826) is 2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid is O=C(O)CN(Cc1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of 2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid?
The InChIKey is XXXZZPQJIOTQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-13-7-6-11(8-14(13)18)9-16(10-15(19)20)12-4-2-1-3-5-12/h1-8,17-18H,9-10H2,(H,19,20).
What are the key properties of 2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid?
2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid has a molecular weight of 273.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(3,4-dihydroxyphenyl)methyl]anilino]acetic acid is sourced from PubChem (CID 65056826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).