2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid

C13H19NO3 — CID 60884016

IUPAC2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)CC(C)(C)O)cc1
InChIInChI=1S/C13H19NO3/c1-10-4-6-11(7-5-10)14(8-12(15)16)9-13(2,3)17/h4-7,17H,8-9H2,1-3H3,(H,15,16)
InChIKeyHASIIEANZCQTDC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.66
Rot. Bonds5

About 2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid

2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid (PubChem CID 60884016) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
PubChem CID60884016
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)CC(C)(C)O)cc1
InChIInChI=1S/C13H19NO3/c1-10-4-6-11(7-5-10)14(8-12(15)16)9-13(2,3)17/h4-7,17H,8-9H2,1-3H3,(H,15,16)
InChIKeyHASIIEANZCQTDC-UHFFFAOYSA-N
XLogP1.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736
2-[N-(2-methoxyethyl)-4-methylanilino]acetic acid
CID 60839571
2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
CID 63654241
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid
CID 61482196
2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
CID 54879046
2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid
CID 79354763
2-[4-methyl-N-(2-pyridin-4-ylethyl)anilino]acetic acid
CID 60891884
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid
CID 60840253
2-(4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetic acid
CID 46299967

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid (CID 60884016) is 2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid is Cc1ccc(N(CC(=O)O)CC(C)(C)O)cc1.
What is the InChIKey of 2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid?
The InChIKey is HASIIEANZCQTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-4-6-11(7-5-10)14(8-12(15)16)9-13(2,3)17/h4-7,17H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid?
2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid is sourced from PubChem (CID 60884016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).