sodium 5-(2,6-dimethylanilino)pentanoate

C13H18NNaO2 — CID 21362135

IUPACsodium 5-(2,6-dimethylanilino)pentanoate
SMILESCc1cccc(C)c1NCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C13H19NO2.Na/c1-10-6-5-7-11(2)13(10)14-9-4-3-8-12(15)16;/h5-7,14H,3-4,8-9H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyUPLHMDIKQGYTNO-UHFFFAOYSA-M
MW243.28 g/mol
LogP-1.36
Rot. Bonds6

About sodium 5-(2,6-dimethylanilino)pentanoate

sodium 5-(2,6-dimethylanilino)pentanoate (PubChem CID 21362135) has the molecular formula C13H18NNaO2 and a molecular weight of 243.28 g/mol. Its IUPAC name is sodium 5-(2,6-dimethylanilino)pentanoate.

Molecular Properties

Compound Namesodium 5-(2,6-dimethylanilino)pentanoate
PubChem CID21362135
Molecular FormulaC13H18NNaO2
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Namesodium 5-(2,6-dimethylanilino)pentanoate
SMILESCc1cccc(C)c1NCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C13H19NO2.Na/c1-10-6-5-7-11(2)13(10)14-9-4-3-8-12(15)16;/h5-7,14H,3-4,8-9H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyUPLHMDIKQGYTNO-UHFFFAOYSA-M
XLogP-1.36
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
CID 10982540
3-(2,6-dimethylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035764
5-(2-ethyl-6-methylanilino)-5-oxopentanoate
CID 4740094
N-tert-butyl-3-(2,6-dimethylanilino)propanamide
CID 109031328
methyl 6-(2-cyano-6-methylanilino)hexanoate
CID 107111714
3-(2,6-dimethylanilino)-1-(4-methylphenyl)propan-1-one
CID 94278587
2,6-dimethyl-N-(4-methylpentyl)aniline
CID 83156860
2,6-dimethyl-N-octylaniline;2-hydroxybutanedioic acid
CID 70621900
magnesium;2-methylbenzenesulfonic acid;bis(octadecanoate)
CID 174840705
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
3-(2,6-dimethylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 109035849
3-(2,6-dimethylanilino)-N-(3-phenylpropyl)propanamide
CID 109030823

Frequently Asked Questions

What is the IUPAC name of sodium 5-(2,6-dimethylanilino)pentanoate?
The IUPAC name of sodium 5-(2,6-dimethylanilino)pentanoate (CID 21362135) is sodium 5-(2,6-dimethylanilino)pentanoate.
What is the SMILES notation for sodium 5-(2,6-dimethylanilino)pentanoate?
The canonical SMILES for sodium 5-(2,6-dimethylanilino)pentanoate is Cc1cccc(C)c1NCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 5-(2,6-dimethylanilino)pentanoate?
The InChIKey is UPLHMDIKQGYTNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO2.Na/c1-10-6-5-7-11(2)13(10)14-9-4-3-8-12(15)16;/h5-7,14H,3-4,8-9H2,1-2H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 5-(2,6-dimethylanilino)pentanoate?
sodium 5-(2,6-dimethylanilino)pentanoate has a molecular weight of 243.28 g/mol, XLogP of -1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2,6-dimethylanilino)pentanoate is sourced from PubChem (CID 21362135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).