chempirical

N-Methyl-N-pentyl-β-alanine hydrochloride

C9H20ClNO2CAS 625120-81-2209.71 g/mol

Open in Covalent MOL file
NOOHHCl
Carboxylic acidTertiary amine

Properties

Molecular formula
C9H20ClNO2
Molar mass
209.71 g/mol
Exact mass
209.1183 Da
Melting point
97–98.5 °C
logP
2.00Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
7

Identifiers

CAS number
625120-81-2
SMILES
CCCCCN(C)CCC(=O)O.Cl
InChIKey
YDWXRULMHQZBEX-UHFFFAOYSA-N
InChI
InChI=1S/C9H19NO2.ClH/c1-3-4-5-7-10(2)8-6-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • β-Alanine, N-methyl-N-pentyl-, hydrochloride (1:1)
  • β-Alanine, N-methyl-N-pentyl-, hydrochloride
  • Ibanic acid hydrochloride

Work with N-Methyl-N-pentyl-β-alanine hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Caproic acid142-62-155 % similar Enanthic acid111-14-853 % similar Pelargonic acid112-05-053 % similar Undecylic acid112-37-853 % similar Behenic acid112-85-653 % similar Caprylic acid124-07-253 % similar Lauric acid143-07-753 % similar Heneicosylic acid2363-71-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

L-Norvaline, 1,1-dimethylethyl ester, hydrochloride (1:1)119483-47-5 tert-Butyl (2S)-2-amino-3-methylbutanoate hydrochloride13518-40-6 Butyrylcholine chloride2963-78-2 7-Aminoheptanoic acid ethyl ester hydrochloride29840-65-1

Elsewhere

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