methyl 4-(ethylamino)butanoate;dihydrochloride

C7H17Cl2NO2 — CID 174870876

IUPACmethyl 4-(ethylamino)butanoate;dihydrochloride
SMILESCCNCCCC(=O)OC.Cl.Cl
InChIInChI=1S/C7H15NO2.2ClH/c1-3-8-6-4-5-7(9)10-2;;/h8H,3-6H2,1-2H3;2*1H
InChIKeyKVWQKVGKTLIHQZ-UHFFFAOYSA-N
MW218.12 g/mol
LogP1.39
Rot. Bonds5

About methyl 4-(ethylamino)butanoate;dihydrochloride

methyl 4-(ethylamino)butanoate;dihydrochloride (PubChem CID 174870876) has the molecular formula C7H17Cl2NO2 and a molecular weight of 218.12 g/mol. Its IUPAC name is methyl 4-(ethylamino)butanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-(ethylamino)butanoate;dihydrochloride
PubChem CID174870876
Molecular FormulaC7H17Cl2NO2
Molecular Weight218.12 g/mol
Exact Mass217.06
IUPAC Namemethyl 4-(ethylamino)butanoate;dihydrochloride
SMILESCCNCCCC(=O)OC.Cl.Cl
InChIInChI=1S/C7H15NO2.2ClH/c1-3-8-6-4-5-7(9)10-2;;/h8H,3-6H2,1-2H3;2*1H
InChIKeyKVWQKVGKTLIHQZ-UHFFFAOYSA-N
XLogP1.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 51.39
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-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
methyl 4-(decylamino)butanoate;hydrochloride
CID 71755516
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
methyl 4-(3-hydroxypropylamino)butanoate
CID 43392879
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl heptanoate;dihydrochloride
CID 140971064

Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethylamino)butanoate;dihydrochloride?
The IUPAC name of methyl 4-(ethylamino)butanoate;dihydrochloride (CID 174870876) is methyl 4-(ethylamino)butanoate;dihydrochloride.
What is the SMILES notation for methyl 4-(ethylamino)butanoate;dihydrochloride?
The canonical SMILES for methyl 4-(ethylamino)butanoate;dihydrochloride is CCNCCCC(=O)OC.Cl.Cl.
What is the InChIKey of methyl 4-(ethylamino)butanoate;dihydrochloride?
The InChIKey is KVWQKVGKTLIHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.2ClH/c1-3-8-6-4-5-7(9)10-2;;/h8H,3-6H2,1-2H3;2*1H.
What are the key properties of methyl 4-(ethylamino)butanoate;dihydrochloride?
methyl 4-(ethylamino)butanoate;dihydrochloride has a molecular weight of 218.12 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethylamino)butanoate;dihydrochloride is sourced from PubChem (CID 174870876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).