methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride

C8H16ClNO2 — CID 174611487

IUPACmethyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride
SMILESCOC(=O)C(=C(C)C)C(C)N.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-5(2)7(6(3)9)8(10)11-4;/h6H,9H2,1-4H3;1H
InChIKeyHACUFUSXEFJABP-UHFFFAOYSA-N
MW193.67 g/mol
LogP1.26
Rot. Bonds2

About methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride

methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride (PubChem CID 174611487) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride
PubChem CID174611487
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Namemethyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride
SMILESCOC(=O)C(=C(C)C)C(C)N.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-5(2)7(6(3)9)8(10)11-4;/h6H,9H2,1-4H3;1H
InChIKeyHACUFUSXEFJABP-UHFFFAOYSA-N
XLogP1.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-propan-2-ylidenepentanoate
CID 141382793
methyl 2-aminopropanoate
CID 159707893
dimethyl oxalate;hydrochloride
CID 172754902
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl 4-amino-2-cyano-3-methylpent-2-enoate
CID 173446909
methyl (Z)-3-(3-hydroxypropylamino)-2-propan-2-ylbut-2-enoate
CID 23261226
dimethyl oxalate
CID 11120
methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
CID 139704866
methyl 2-(1-aminoethyl)pent-2-enoate
CID 173355161
CID 86589108
CID 86589108
2-aminopropanamide;dihydrochloride
CID 19963402
dimethyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123205619

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride?
The IUPAC name of methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride (CID 174611487) is methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride.
What is the SMILES notation for methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride?
The canonical SMILES for methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride is COC(=O)C(=C(C)C)C(C)N.Cl.
What is the InChIKey of methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride?
The InChIKey is HACUFUSXEFJABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.ClH/c1-5(2)7(6(3)9)8(10)11-4;/h6H,9H2,1-4H3;1H.
What are the key properties of methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride?
methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride has a molecular weight of 193.67 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride is sourced from PubChem (CID 174611487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).