4-[chloromethyl(dimethyl)azaniumyl]butanoate

C7H14ClNO2 — CID 66575659

IUPAC4-[chloromethyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CCl)CCCC(=O)[O-]
InChIInChI=1S/C7H14ClNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3
InChIKeyPLARUJSYWSZAMC-UHFFFAOYSA-N
MW179.65 g/mol
LogP-0.21
Rot. Bonds5

About 4-[chloromethyl(dimethyl)azaniumyl]butanoate

4-[chloromethyl(dimethyl)azaniumyl]butanoate (PubChem CID 66575659) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is 4-[chloromethyl(dimethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[chloromethyl(dimethyl)azaniumyl]butanoate
PubChem CID66575659
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Name4-[chloromethyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CCl)CCCC(=O)[O-]
InChIInChI=1S/C7H14ClNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3
InChIKeyPLARUJSYWSZAMC-UHFFFAOYSA-N
XLogP-0.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Gamma-Butyrobetaine
CID 725
(3-Carboxypropyl)trimethylammonium chloride
CID 22620
Carpronium Chloride
CID 25804
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997
3-Carboxy-N,N,N-trimethyl-1-propanaminium chloride
CID 71314459
4-[Iodomethyl(dimethyl)azaniumyl]butanoate
CID 90655235
Fluoro 4-(dimethylamino)butanoate
CID 154937964
4-(Dimethylamino)butanoic acid;hydron;chloride
CID 74764542
(4-Methoxy-4-oxobutyl)-trimethylazanium;hydrochloride
CID 18458327
(4-Chlorooxy-4-oxobutyl)-trimethylazanium
CID 19992455
4-(Dimethylamino)butyrate
CID 22388951

Frequently Asked Questions

What is the IUPAC name of 4-[chloromethyl(dimethyl)azaniumyl]butanoate?
The IUPAC name of 4-[chloromethyl(dimethyl)azaniumyl]butanoate (CID 66575659) is 4-[chloromethyl(dimethyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[chloromethyl(dimethyl)azaniumyl]butanoate?
The canonical SMILES for 4-[chloromethyl(dimethyl)azaniumyl]butanoate is C[N+](C)(CCl)CCCC(=O)[O-].
What is the InChIKey of 4-[chloromethyl(dimethyl)azaniumyl]butanoate?
The InChIKey is PLARUJSYWSZAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3.
What are the key properties of 4-[chloromethyl(dimethyl)azaniumyl]butanoate?
4-[chloromethyl(dimethyl)azaniumyl]butanoate has a molecular weight of 179.65 g/mol, XLogP of -0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloromethyl(dimethyl)azaniumyl]butanoate is sourced from PubChem (CID 66575659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).