methyl 4-[bis(butoxymethyl)amino]butanoate

C15H31NO4 — CID 176507276

IUPACmethyl 4-[bis(butoxymethyl)amino]butanoate
SMILESCCCCOCN(CCCC(=O)OC)COCCCC
InChIInChI=1S/C15H31NO4/c1-4-6-11-19-13-16(14-20-12-7-5-2)10-8-9-15(17)18-3/h4-14H2,1-3H3
InChIKeyBACUEGKXMGHFQM-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.79
Rot. Bonds14

About methyl 4-[bis(butoxymethyl)amino]butanoate

methyl 4-[bis(butoxymethyl)amino]butanoate (PubChem CID 176507276) has the molecular formula C15H31NO4 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 4-[bis(butoxymethyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[bis(butoxymethyl)amino]butanoate
PubChem CID176507276
Molecular FormulaC15H31NO4
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Namemethyl 4-[bis(butoxymethyl)amino]butanoate
SMILESCCCCOCN(CCCC(=O)OC)COCCCC
InChIInChI=1S/C15H31NO4/c1-4-6-11-19-13-16(14-20-12-7-5-2)10-8-9-15(17)18-3/h4-14H2,1-3H3
InChIKeyBACUEGKXMGHFQM-UHFFFAOYSA-N
XLogP2.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Carpronium Chloride
CID 25804
Carpronium
CID 2582
Ethyl 4-(dimethylamino)butyrate
CID 30904
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997
Ethyl N-trimethyl-gamma-aminobutyrate chloride
CID 85826854
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
Butane, 1-acetoxy-4-dimethylamino-
CID 18334969
Butyric acid, 4-diethylamino-, ethyl ester
CID 45407
Ethyl 4-((3-ethoxy-3-oxopropyl)(methyl)amino)butanoate
CID 13664127
gamma-Butyrobetaine ethyl ester
CID 30902
4-[Methoxymethyl(dimethyl)azaniumyl]butanoate
CID 90655237
4-Methoxy-N,N,N-trimethyl-4-oxobutan-1-aminium iodide
CID 29406

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(butoxymethyl)amino]butanoate?
The IUPAC name of methyl 4-[bis(butoxymethyl)amino]butanoate (CID 176507276) is methyl 4-[bis(butoxymethyl)amino]butanoate.
What is the SMILES notation for methyl 4-[bis(butoxymethyl)amino]butanoate?
The canonical SMILES for methyl 4-[bis(butoxymethyl)amino]butanoate is CCCCOCN(CCCC(=O)OC)COCCCC.
What is the InChIKey of methyl 4-[bis(butoxymethyl)amino]butanoate?
The InChIKey is BACUEGKXMGHFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO4/c1-4-6-11-19-13-16(14-20-12-7-5-2)10-8-9-15(17)18-3/h4-14H2,1-3H3.
What are the key properties of methyl 4-[bis(butoxymethyl)amino]butanoate?
methyl 4-[bis(butoxymethyl)amino]butanoate has a molecular weight of 289.42 g/mol, XLogP of 2.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(butoxymethyl)amino]butanoate is sourced from PubChem (CID 176507276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).