bis(3-aminobut-3-en-2-one);ethane;propane

C17H40N2O2 — CID 160805847

IUPACbis(3-aminobut-3-en-2-one);ethane;propane
SMILESC=C(N)C(C)=O.C=C(N)C(C)=O.CC.CC.CC.CCC
InChIInChI=1S/2C4H7NO.C3H8.3C2H6/c2*1-3(5)4(2)6;1-3-2;3*1-2/h2*1,5H2,2H3;3H2,1-2H3;3*1-2H3
InChIKeySDRGVGVUDUQHOE-UHFFFAOYSA-N
MW304.52 g/mol
LogP4.59
Rot. Bonds2

About bis(3-aminobut-3-en-2-one);ethane;propane

bis(3-aminobut-3-en-2-one);ethane;propane (PubChem CID 160805847) has the molecular formula C17H40N2O2 and a molecular weight of 304.52 g/mol. Its IUPAC name is bis(3-aminobut-3-en-2-one);ethane;propane.

Molecular Properties

Compound Namebis(3-aminobut-3-en-2-one);ethane;propane
PubChem CID160805847
Molecular FormulaC17H40N2O2
Molecular Weight304.52 g/mol
Exact Mass304.31
IUPAC Namebis(3-aminobut-3-en-2-one);ethane;propane
SMILESC=C(N)C(C)=O.C=C(N)C(C)=O.CC.CC.CC.CCC
InChIInChI=1S/2C4H7NO.C3H8.3C2H6/c2*1-3(5)4(2)6;1-3-2;3*1-2/h2*1,5H2,2H3;3H2,1-2H3;3*1-2H3
InChIKeySDRGVGVUDUQHOE-UHFFFAOYSA-N
XLogP4.59
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 172708986
CID 172708986
bis(2-methylprop-1-ene);propane
CID 159493997
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ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
acetamide;acetic acid;ethanamine;propane
CID 160501368
2-aminoprop-2-enamide
CID 3332061
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
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CID 87149534
ethane;2-methylbutane;prop-1-en-2-amine
CID 144735709
2-methylprop-2-enamide;hydrate
CID 88749193
butan-2-one;ethane;methanamine
CID 172563476

Frequently Asked Questions

What is the IUPAC name of bis(3-aminobut-3-en-2-one);ethane;propane?
The IUPAC name of bis(3-aminobut-3-en-2-one);ethane;propane (CID 160805847) is bis(3-aminobut-3-en-2-one);ethane;propane.
What is the SMILES notation for bis(3-aminobut-3-en-2-one);ethane;propane?
The canonical SMILES for bis(3-aminobut-3-en-2-one);ethane;propane is C=C(N)C(C)=O.C=C(N)C(C)=O.CC.CC.CC.CCC.
What is the InChIKey of bis(3-aminobut-3-en-2-one);ethane;propane?
The InChIKey is SDRGVGVUDUQHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7NO.C3H8.3C2H6/c2*1-3(5)4(2)6;1-3-2;3*1-2/h2*1,5H2,2H3;3H2,1-2H3;3*1-2H3.
What are the key properties of bis(3-aminobut-3-en-2-one);ethane;propane?
bis(3-aminobut-3-en-2-one);ethane;propane has a molecular weight of 304.52 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-aminobut-3-en-2-one);ethane;propane is sourced from PubChem (CID 160805847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).