2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid

C16H15NO4 — CID 175032473

IUPAC2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid
SMILESNCc1c(O)ccc(C(=O)c2ccccc2)c1CC(=O)O
InChIInChI=1S/C16H15NO4/c17-9-13-12(8-15(19)20)11(6-7-14(13)18)16(21)10-4-2-1-3-5-10/h1-7,18H,8-9,17H2,(H,19,20)
InChIKeyJLSZLCPJJYVGOC-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.71
Rot. Bonds5

About 2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid

2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid (PubChem CID 175032473) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid
PubChem CID175032473
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid
SMILESNCc1c(O)ccc(C(=O)c2ccccc2)c1CC(=O)O
InChIInChI=1S/C16H15NO4/c17-9-13-12(8-15(19)20)11(6-7-14(13)18)16(21)10-4-2-1-3-5-10/h1-7,18H,8-9,17H2,(H,19,20)
InChIKeyJLSZLCPJJYVGOC-UHFFFAOYSA-N
XLogP1.71
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzoyl-4-hydroxyphenyl)acetic acid
CID 91883998
(3-amino-2,4-dihydroxyphenyl)-phenylmethanone;hydrochloride
CID 70538828
2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 169082390
[2,3-dihydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone
CID 70472196
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
2-(3-benzoyl-1H-pyrrol-2-yl)acetic acid
CID 86174561
(2-benzoyl-3,4-diethylphenyl)-phenylmethanone
CID 175879744
(3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone
CID 166883614
(4-benzyl-2-hydroxyphenyl)-phenylmethanone
CID 135369978
CID 172781001
CID 172781001
CID 172781038
CID 172781038

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid (CID 175032473) is 2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid is NCc1c(O)ccc(C(=O)c2ccccc2)c1CC(=O)O.
What is the InChIKey of 2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid?
The InChIKey is JLSZLCPJJYVGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c17-9-13-12(8-15(19)20)11(6-7-14(13)18)16(21)10-4-2-1-3-5-10/h1-7,18H,8-9,17H2,(H,19,20).
What are the key properties of 2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid?
2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid has a molecular weight of 285.30 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-6-benzoyl-3-hydroxyphenyl]acetic acid is sourced from PubChem (CID 175032473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).