2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate

C12H23NO2 — CID 175401035

IUPAC2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CCC(=CN)CC
InChIInChI=1S/C6H13N.C6H10O2/c1-3-6(4-2)5-7;1-4-8-6(7)5(2)3/h5H,3-4,7H2,1-2H3;2,4H2,1,3H3
InChIKeyCXIPGUHDOOVJSX-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.77
Rot. Bonds4

About 2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate

2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate (PubChem CID 175401035) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate
PubChem CID175401035
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CCC(=CN)CC
InChIInChI=1S/C6H13N.C6H10O2/c1-3-6(4-2)5-7;1-4-8-6(7)5(2)3/h5H,3-4,7H2,1-2H3;2,4H2,1,3H3
InChIKeyCXIPGUHDOOVJSX-UHFFFAOYSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.77
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

ethyl 2-methylprop-2-enoate
CID 130475774
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethyl 2-methylprop-2-enoate;N-methylformamide
CID 158565771
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705

Frequently Asked Questions

What is the IUPAC name of 2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate (CID 175401035) is 2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC.CCC(=CN)CC.
What is the InChIKey of 2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate?
The InChIKey is CXIPGUHDOOVJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C6H10O2/c1-3-6(4-2)5-7;1-4-8-6(7)5(2)3/h5H,3-4,7H2,1-2H3;2,4H2,1,3H3.
What are the key properties of 2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate?
2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 175401035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).