ethane;methyl 4-(methylamino)butanoate

C8H19NO2 — CID 145183749

IUPACethane;methyl 4-(methylamino)butanoate
SMILESCC.CNCCCC(=O)OC
InChIInChI=1S/C6H13NO2.C2H6/c1-7-5-3-4-6(8)9-2;1-2/h7H,3-5H2,1-2H3;1-2H3
InChIKeyLNTQUFBQFWOTQD-UHFFFAOYSA-N
MW161.25 g/mol
LogP1.19
Rot. Bonds4

About ethane;methyl 4-(methylamino)butanoate

ethane;methyl 4-(methylamino)butanoate (PubChem CID 145183749) has the molecular formula C8H19NO2 and a molecular weight of 161.25 g/mol. Its IUPAC name is ethane;methyl 4-(methylamino)butanoate.

Molecular Properties

Compound Nameethane;methyl 4-(methylamino)butanoate
PubChem CID145183749
Molecular FormulaC8H19NO2
Molecular Weight161.25 g/mol
Exact Mass161.14
IUPAC Nameethane;methyl 4-(methylamino)butanoate
SMILESCC.CNCCCC(=O)OC
InChIInChI=1S/C6H13NO2.C2H6/c1-7-5-3-4-6(8)9-2;1-2/h7H,3-5H2,1-2H3;1-2H3
InChIKeyLNTQUFBQFWOTQD-UHFFFAOYSA-N
XLogP1.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 51.19
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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Related Compounds

Methyl 4-aminobutanoate
CID 18614
4-Methylaminobutanoate
CID 1550042
Carpronium
CID 2582
4-Methylaminobutyrate
CID 9543115
1,1-Dimethylethyl 4-(methylamino)butanoate
CID 14760314
Methyl 4-(methylamino)butanoate hydrochloride
CID 21932544
Butyl 4-aminobutanoate
CID 14697327
Methyl 4-(methylamino)butanoate
CID 14769104
4-[Methoxymethyl(dimethyl)azaniumyl]butanoate
CID 90655237
Methyl 4-(diethylamino)butanoate--hydrogen bromide (1/1)
CID 44909
Tert-butyl 4-(methylamino)butanoate hydrochloride
CID 50988532
Methyl 4-(ethylamino)butanoate hydrochloride
CID 118798526

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(methylamino)butanoate?
The IUPAC name of ethane;methyl 4-(methylamino)butanoate (CID 145183749) is ethane;methyl 4-(methylamino)butanoate.
What is the SMILES notation for ethane;methyl 4-(methylamino)butanoate?
The canonical SMILES for ethane;methyl 4-(methylamino)butanoate is CC.CNCCCC(=O)OC.
What is the InChIKey of ethane;methyl 4-(methylamino)butanoate?
The InChIKey is LNTQUFBQFWOTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C2H6/c1-7-5-3-4-6(8)9-2;1-2/h7H,3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-(methylamino)butanoate?
ethane;methyl 4-(methylamino)butanoate has a molecular weight of 161.25 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(methylamino)butanoate is sourced from PubChem (CID 145183749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).