butyl 2-(dimethylamino)acetate;methane

C9H21NO2 — CID 157088664

IUPACbutyl 2-(dimethylamino)acetate;methane
SMILESC.CCCCOC(=O)CN(C)C
InChIInChI=1S/C8H17NO2.CH4/c1-4-5-6-11-8(10)7-9(2)3;/h4-7H2,1-3H3;1H4
InChIKeyAEJXPSYMZRVMAL-UHFFFAOYSA-N
MW175.27 g/mol
LogP1.53
Rot. Bonds5

About butyl 2-(dimethylamino)acetate;methane

butyl 2-(dimethylamino)acetate;methane (PubChem CID 157088664) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is butyl 2-(dimethylamino)acetate;methane.

Molecular Properties

Compound Namebutyl 2-(dimethylamino)acetate;methane
PubChem CID157088664
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Namebutyl 2-(dimethylamino)acetate;methane
SMILESC.CCCCOC(=O)CN(C)C
InChIInChI=1S/C8H17NO2.CH4/c1-4-5-6-11-8(10)7-9(2)3;/h4-7H2,1-3H3;1H4
InChIKeyAEJXPSYMZRVMAL-UHFFFAOYSA-N
XLogP1.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-aminopropyl 2-(dimethylamino)acetate
CID 45082355
(Z)-but-2-enedioic acid;dodecyl 2-(dimethylamino)acetate
CID 44544820
methyl 2-[(2-butoxy-2-oxoethyl)-methylamino]acetate
CID 60697821
butyl 4-(dimethylamino)butanoate
CID 89434908
butyl 2-[2-methoxyethyl(methyl)amino]acetate
CID 61067992
butyl 2-[ethoxycarbonyl(ethyl)amino]acetate
CID 91714262
heptadecyl 2-[butoxycarbonyl(ethyl)amino]acetate
CID 91723067
butyl 2-[bis(2-ethoxyethyl)amino]acetate
CID 82951802
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091
butyl 2-[methyl-(4-methylcyclohexyl)amino]acetate
CID 54940545
butyl 2-(2,2-dimethylhydrazinyl)acetate
CID 83014680

Frequently Asked Questions

What is the IUPAC name of butyl 2-(dimethylamino)acetate;methane?
The IUPAC name of butyl 2-(dimethylamino)acetate;methane (CID 157088664) is butyl 2-(dimethylamino)acetate;methane.
What is the SMILES notation for butyl 2-(dimethylamino)acetate;methane?
The canonical SMILES for butyl 2-(dimethylamino)acetate;methane is C.CCCCOC(=O)CN(C)C.
What is the InChIKey of butyl 2-(dimethylamino)acetate;methane?
The InChIKey is AEJXPSYMZRVMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.CH4/c1-4-5-6-11-8(10)7-9(2)3;/h4-7H2,1-3H3;1H4.
What are the key properties of butyl 2-(dimethylamino)acetate;methane?
butyl 2-(dimethylamino)acetate;methane has a molecular weight of 175.27 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(dimethylamino)acetate;methane is sourced from PubChem (CID 157088664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).