2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid

C12H16N2O4 — CID 54315431

IUPAC2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid
SMILESCC(=NOCC(O)CNc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-9(12(16)17)14-18-8-11(15)7-13-10-5-3-2-4-6-10/h2-6,11,13,15H,7-8H2,1H3,(H,16,17)
InChIKeySNVBLHQFDHGSSL-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.94
Rot. Bonds7

About 2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid

2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid (PubChem CID 54315431) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid.

Molecular Properties

Compound Name2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid
PubChem CID54315431
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid
SMILESCC(=NOCC(O)CNc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-9(12(16)17)14-18-8-11(15)7-13-10-5-3-2-4-6-10/h2-6,11,13,15H,7-8H2,1H3,(H,16,17)
InChIKeySNVBLHQFDHGSSL-UHFFFAOYSA-N
XLogP0.94
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 2880916
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1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
N-[3-[(2-hydroxy-3-phenoxypropyl)amino]phenyl]acetamide
CID 23325745
1-anilino-3-chloropropan-2-ol
CID 3640254
(2R)-1-(4-tert-butylanilino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol
CID 10761447
6-(4-anilinoanilino)-5-hydroxy-2-methylhex-1-en-3-one
CID 70386952
[3-(2-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 154035424
1-anilino-3-indol-1-ylpropan-2-ol;oxalic acid
CID 2974811
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
1-anilinoheptan-2-ol
CID 114998464
1-anilino-3,3-dimethylbutan-2-ol
CID 10607819

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid?
The IUPAC name of 2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid (CID 54315431) is 2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid.
What is the SMILES notation for 2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid?
The canonical SMILES for 2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid is CC(=NOCC(O)CNc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid?
The InChIKey is SNVBLHQFDHGSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(12(16)17)14-18-8-11(15)7-13-10-5-3-2-4-6-10/h2-6,11,13,15H,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid?
2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid is sourced from PubChem (CID 54315431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).