2-[N-(dihydroxymethyl)anilino]acetic acid

C9H11NO4 — CID 118193516

IUPAC2-[N-(dihydroxymethyl)anilino]acetic acid
SMILESO=C(O)CN(c1ccccc1)C(O)O
InChIInChI=1S/C9H11NO4/c11-8(12)6-10(9(13)14)7-4-2-1-3-5-7/h1-5,9,13-14H,6H2,(H,11,12)
InChIKeyKQDNUERVQRKYSF-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.15
Rot. Bonds4

About 2-[N-(dihydroxymethyl)anilino]acetic acid

2-[N-(dihydroxymethyl)anilino]acetic acid (PubChem CID 118193516) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-[N-(dihydroxymethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(dihydroxymethyl)anilino]acetic acid
PubChem CID118193516
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-[N-(dihydroxymethyl)anilino]acetic acid
SMILESO=C(O)CN(c1ccccc1)C(O)O
InChIInChI=1S/C9H11NO4/c11-8(12)6-10(9(13)14)7-4-2-1-3-5-7/h1-5,9,13-14H,6H2,(H,11,12)
InChIKeyKQDNUERVQRKYSF-UHFFFAOYSA-N
XLogP-0.15
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-[N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65059237
2-(N-sulfanylanilino)acetic acid
CID 87905389
2-[N-[1-(2-hydroxyphenyl)propyl]anilino]acetic acid
CID 65056725
2-[N-[1-(4-methylphenyl)propyl]anilino]acetic acid
CID 65059575
2-[N-[1-(4-hydroxyphenyl)propan-2-yl]anilino]acetic acid
CID 115496177
2-[N-[1-(furan-2-yl)propyl]anilino]acetic acid
CID 65059482
2-[N-[1-(4-fluorophenyl)propyl]anilino]acetic acid
CID 65059146
2-(N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]anilino)acetic acid
CID 60839596
2-(N-(1-oxo-1-piperidin-1-ylpropan-2-yl)anilino)acetic acid
CID 60839940
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
2-[3-chloro-N-[1-(2-chlorophenyl)ethyl]anilino]acetic acid
CID 65057794

Frequently Asked Questions

What is the IUPAC name of 2-[N-(dihydroxymethyl)anilino]acetic acid?
The IUPAC name of 2-[N-(dihydroxymethyl)anilino]acetic acid (CID 118193516) is 2-[N-(dihydroxymethyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(dihydroxymethyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(dihydroxymethyl)anilino]acetic acid is O=C(O)CN(c1ccccc1)C(O)O.
What is the InChIKey of 2-[N-(dihydroxymethyl)anilino]acetic acid?
The InChIKey is KQDNUERVQRKYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-8(12)6-10(9(13)14)7-4-2-1-3-5-7/h1-5,9,13-14H,6H2,(H,11,12).
What are the key properties of 2-[N-(dihydroxymethyl)anilino]acetic acid?
2-[N-(dihydroxymethyl)anilino]acetic acid has a molecular weight of 197.19 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(dihydroxymethyl)anilino]acetic acid is sourced from PubChem (CID 118193516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).