methyl 4-(methylamino)butanoate

C6H13NO2 — CID 14769104

IUPACmethyl 4-(methylamino)butanoate
SMILESCNCCCC(=O)OC
InChIInChI=1S/C6H13NO2/c1-7-5-3-4-6(8)9-2/h7H,3-5H2,1-2H3
InChIKeyNCHRVWIOGHJADK-UHFFFAOYSA-N
MW131.18 g/mol
LogP0.16
Rot. Bonds4

About methyl 4-(methylamino)butanoate

methyl 4-(methylamino)butanoate (PubChem CID 14769104) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is methyl 4-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(methylamino)butanoate
PubChem CID14769104
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Namemethyl 4-(methylamino)butanoate
SMILESCNCCCC(=O)OC
InChIInChI=1S/C6H13NO2/c1-7-5-3-4-6(8)9-2/h7H,3-5H2,1-2H3
InChIKeyNCHRVWIOGHJADK-UHFFFAOYSA-N
XLogP0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 50.16
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylamino)butanoate?
The IUPAC name of methyl 4-(methylamino)butanoate (CID 14769104) is methyl 4-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(methylamino)butanoate?
The canonical SMILES for methyl 4-(methylamino)butanoate is CNCCCC(=O)OC.
What is the InChIKey of methyl 4-(methylamino)butanoate?
The InChIKey is NCHRVWIOGHJADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-7-5-3-4-6(8)9-2/h7H,3-5H2,1-2H3.
What are the key properties of methyl 4-(methylamino)butanoate?
methyl 4-(methylamino)butanoate has a molecular weight of 131.18 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylamino)butanoate is sourced from PubChem (CID 14769104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).