sodium 2-[4-(2-methylpropoxy)anilino]acetate

C12H16NNaO3 — CID 23687419

IUPACsodium 2-[4-(2-methylpropoxy)anilino]acetate
SMILESCC(C)COc1ccc(NCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C12H17NO3.Na/c1-9(2)8-16-11-5-3-10(4-6-11)13-7-12(14)15;/h3-6,9,13H,7-8H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyLNXOTGAWIWWBDT-UHFFFAOYSA-M
MW245.25 g/mol
LogP-2.11
Rot. Bonds6

About sodium 2-[4-(2-methylpropoxy)anilino]acetate

sodium 2-[4-(2-methylpropoxy)anilino]acetate (PubChem CID 23687419) has the molecular formula C12H16NNaO3 and a molecular weight of 245.25 g/mol. Its IUPAC name is sodium 2-[4-(2-methylpropoxy)anilino]acetate.

Molecular Properties

Compound Namesodium 2-[4-(2-methylpropoxy)anilino]acetate
PubChem CID23687419
Molecular FormulaC12H16NNaO3
Molecular Weight245.25 g/mol
Exact Mass245.10
IUPAC Namesodium 2-[4-(2-methylpropoxy)anilino]acetate
SMILESCC(C)COc1ccc(NCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C12H17NO3.Na/c1-9(2)8-16-11-5-3-10(4-6-11)13-7-12(14)15;/h3-6,9,13H,7-8H2,1-2H3,(H,14,15);/q;+1/p-1
InChIKeyLNXOTGAWIWWBDT-UHFFFAOYSA-M
XLogP-2.11
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 5-2.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820398
N,N'-bis[4-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808031
N-(4-butoxyphenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820404
2-[4-(2-methoxyethoxy)anilino]-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 54822490
4-(2-methylpropoxy)-N-(2-methylpropyl)aniline
CID 83946363
N-tert-butyl-4-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide
CID 54820536
(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate
CID 8757711
2-[4-(2-methylpropoxy)anilino]-N-(2-phenylethyl)acetamide
CID 54820433
N-(3-chloro-4-methylphenyl)-2-[4-(2-methylpropoxy)anilino]acetamide
CID 54820101
N,N-dimethyl-4-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide
CID 54820375
2-[4-(2-methylpropoxy)anilino]-2-oxoacetic acid
CID 82496954
N-tert-butyl-3-[[2-[4-(2-methylpropoxy)anilino]acetyl]amino]benzamide
CID 54820244

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(2-methylpropoxy)anilino]acetate?
The IUPAC name of sodium 2-[4-(2-methylpropoxy)anilino]acetate (CID 23687419) is sodium 2-[4-(2-methylpropoxy)anilino]acetate.
What is the SMILES notation for sodium 2-[4-(2-methylpropoxy)anilino]acetate?
The canonical SMILES for sodium 2-[4-(2-methylpropoxy)anilino]acetate is CC(C)COc1ccc(NCC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[4-(2-methylpropoxy)anilino]acetate?
The InChIKey is LNXOTGAWIWWBDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO3.Na/c1-9(2)8-16-11-5-3-10(4-6-11)13-7-12(14)15;/h3-6,9,13H,7-8H2,1-2H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[4-(2-methylpropoxy)anilino]acetate?
sodium 2-[4-(2-methylpropoxy)anilino]acetate has a molecular weight of 245.25 g/mol, XLogP of -2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(2-methylpropoxy)anilino]acetate is sourced from PubChem (CID 23687419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).