ethane;methanamine;(E)-3-phenylprop-2-enoic acid

C12H19NO2 — CID 142207731

IUPACethane;methanamine;(E)-3-phenylprop-2-enoic acid
SMILESCC.CN.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C9H8O2.C2H6.CH5N/c10-9(11)7-6-8-4-2-1-3-5-8;2*1-2/h1-7H,(H,10,11);1-2H3;2H2,1H3/b7-6+;;
InChIKeyVAILDUCUHNOUAQ-KMXZHCNGSA-N
MW209.29 g/mol
LogP2.39
Rot. Bonds2

About ethane;methanamine;(E)-3-phenylprop-2-enoic acid

ethane;methanamine;(E)-3-phenylprop-2-enoic acid (PubChem CID 142207731) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethane;methanamine;(E)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Nameethane;methanamine;(E)-3-phenylprop-2-enoic acid
PubChem CID142207731
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethane;methanamine;(E)-3-phenylprop-2-enoic acid
SMILESCC.CN.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C9H8O2.C2H6.CH5N/c10-9(11)7-6-8-4-2-1-3-5-8;2*1-2/h1-7H,(H,10,11);1-2H3;2H2,1H3/b7-6+;;
InChIKeyVAILDUCUHNOUAQ-KMXZHCNGSA-N
XLogP2.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.39
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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Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
ethanol;3-phenylprop-2-enoic acid
CID 158830805
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;(E)-3-phenylprop-2-enoic acid?
The IUPAC name of ethane;methanamine;(E)-3-phenylprop-2-enoic acid (CID 142207731) is ethane;methanamine;(E)-3-phenylprop-2-enoic acid.
What is the SMILES notation for ethane;methanamine;(E)-3-phenylprop-2-enoic acid?
The canonical SMILES for ethane;methanamine;(E)-3-phenylprop-2-enoic acid is CC.CN.O=C(O)/C=C/c1ccccc1.
What is the InChIKey of ethane;methanamine;(E)-3-phenylprop-2-enoic acid?
The InChIKey is VAILDUCUHNOUAQ-KMXZHCNGSA-N. The full InChI is InChI=1S/C9H8O2.C2H6.CH5N/c10-9(11)7-6-8-4-2-1-3-5-8;2*1-2/h1-7H,(H,10,11);1-2H3;2H2,1H3/b7-6+;;.
What are the key properties of ethane;methanamine;(E)-3-phenylprop-2-enoic acid?
ethane;methanamine;(E)-3-phenylprop-2-enoic acid has a molecular weight of 209.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;(E)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 142207731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).