butan-1-amine;2-cyanoethyl but-2-enoate

C11H20N2O2 — CID 173419918

IUPACbutan-1-amine;2-cyanoethyl but-2-enoate
SMILESCC=CC(=O)OCCC#N.CCCCN
InChIInChI=1S/C7H9NO2.C4H11N/c1-2-4-7(9)10-6-3-5-8;1-2-3-4-5/h2,4H,3,6H2,1H3;2-5H2,1H3
InChIKeyAVISOYYDFAQBET-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.76
Rot. Bonds5

About butan-1-amine;2-cyanoethyl but-2-enoate

butan-1-amine;2-cyanoethyl but-2-enoate (PubChem CID 173419918) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is butan-1-amine;2-cyanoethyl but-2-enoate.

Molecular Properties

Compound Namebutan-1-amine;2-cyanoethyl but-2-enoate
PubChem CID173419918
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namebutan-1-amine;2-cyanoethyl but-2-enoate
SMILESCC=CC(=O)OCCC#N.CCCCN
InChIInChI=1S/C7H9NO2.C4H11N/c1-2-4-7(9)10-6-3-5-8;1-2-3-4-5/h2,4H,3,6H2,1H3;2-5H2,1H3
InChIKeyAVISOYYDFAQBET-UHFFFAOYSA-N
XLogP1.76
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl (E)-but-2-enoate
CID 5462914
2-cyanoethyl 3-ethoxyprop-2-enoate
CID 152664001
3-[3-but-2-enoyloxypropyl(dibutoxy)silyl]propyl but-2-enoate
CID 57093696
2-cyanoethyl dodecyl carbonate
CID 155213216
butan-1-amine;(Z)-but-2-enedioic acid
CID 173351096
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873
nonyl 3-cyanoprop-2-enoate
CID 87530180
3-trioctoxysilylpropyl but-2-enoate
CID 57136236
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
2-cyanoethyl 2-methylhept-2-enoate
CID 174782105
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
CID 57489595
CID 57489595

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;2-cyanoethyl but-2-enoate?
The IUPAC name of butan-1-amine;2-cyanoethyl but-2-enoate (CID 173419918) is butan-1-amine;2-cyanoethyl but-2-enoate.
What is the SMILES notation for butan-1-amine;2-cyanoethyl but-2-enoate?
The canonical SMILES for butan-1-amine;2-cyanoethyl but-2-enoate is CC=CC(=O)OCCC#N.CCCCN.
What is the InChIKey of butan-1-amine;2-cyanoethyl but-2-enoate?
The InChIKey is AVISOYYDFAQBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C4H11N/c1-2-4-7(9)10-6-3-5-8;1-2-3-4-5/h2,4H,3,6H2,1H3;2-5H2,1H3.
What are the key properties of butan-1-amine;2-cyanoethyl but-2-enoate?
butan-1-amine;2-cyanoethyl but-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;2-cyanoethyl but-2-enoate is sourced from PubChem (CID 173419918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).