ethanamine;2-methylbut-2-enoic acid;hydrochloride

C7H16ClNO2 — CID 173299466

IUPACethanamine;2-methylbut-2-enoic acid;hydrochloride
SMILESCC=C(C)C(=O)O.CCN.Cl
InChIInChI=1S/C5H8O2.C2H7N.ClH/c1-3-4(2)5(6)7;1-2-3;/h3H,1-2H3,(H,6,7);2-3H2,1H3;1H
InChIKeyCMGHEXQRKNEHTL-UHFFFAOYSA-N
MW181.66 g/mol
LogP1.42
Rot. Bonds1

About ethanamine;2-methylbut-2-enoic acid;hydrochloride

ethanamine;2-methylbut-2-enoic acid;hydrochloride (PubChem CID 173299466) has the molecular formula C7H16ClNO2 and a molecular weight of 181.66 g/mol. Its IUPAC name is ethanamine;2-methylbut-2-enoic acid;hydrochloride.

Molecular Properties

Compound Nameethanamine;2-methylbut-2-enoic acid;hydrochloride
PubChem CID173299466
Molecular FormulaC7H16ClNO2
Molecular Weight181.66 g/mol
Exact Mass181.09
IUPAC Nameethanamine;2-methylbut-2-enoic acid;hydrochloride
SMILESCC=C(C)C(=O)O.CCN.Cl
InChIInChI=1S/C5H8O2.C2H7N.ClH/c1-3-4(2)5(6)7;1-2-3;/h3H,1-2H3,(H,6,7);2-3H2,1H3;1H
InChIKeyCMGHEXQRKNEHTL-UHFFFAOYSA-N
XLogP1.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.66
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanamine;2-methylbut-2-enoic acid;hydrochloride?
The IUPAC name of ethanamine;2-methylbut-2-enoic acid;hydrochloride (CID 173299466) is ethanamine;2-methylbut-2-enoic acid;hydrochloride.
What is the SMILES notation for ethanamine;2-methylbut-2-enoic acid;hydrochloride?
The canonical SMILES for ethanamine;2-methylbut-2-enoic acid;hydrochloride is CC=C(C)C(=O)O.CCN.Cl.
What is the InChIKey of ethanamine;2-methylbut-2-enoic acid;hydrochloride?
The InChIKey is CMGHEXQRKNEHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C2H7N.ClH/c1-3-4(2)5(6)7;1-2-3;/h3H,1-2H3,(H,6,7);2-3H2,1H3;1H.
What are the key properties of ethanamine;2-methylbut-2-enoic acid;hydrochloride?
ethanamine;2-methylbut-2-enoic acid;hydrochloride has a molecular weight of 181.66 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;2-methylbut-2-enoic acid;hydrochloride is sourced from PubChem (CID 173299466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).