ethane;N-propan-2-ylmethanimine;bis(prop-1-ene)

C12H27N — CID 145193132

IUPACethane;N-propan-2-ylmethanimine;bis(prop-1-ene)
SMILESC=CC.C=CC.C=NC(C)C.CC
InChIInChI=1S/C4H9N.2C3H6.C2H6/c1-4(2)5-3;2*1-3-2;1-2/h4H,3H2,1-2H3;2*3H,1H2,2H3;1-2H3
InChIKeyXYQBZUTYBYTVBL-UHFFFAOYSA-N
MW185.35 g/mol
LogP4.51
Rot. Bonds1

About ethane;N-propan-2-ylmethanimine;bis(prop-1-ene)

ethane;N-propan-2-ylmethanimine;bis(prop-1-ene) (PubChem CID 145193132) has the molecular formula C12H27N and a molecular weight of 185.35 g/mol. Its IUPAC name is ethane;N-propan-2-ylmethanimine;bis(prop-1-ene).

Molecular Properties

Compound Nameethane;N-propan-2-ylmethanimine;bis(prop-1-ene)
PubChem CID145193132
Molecular FormulaC12H27N
Molecular Weight185.35 g/mol
Exact Mass185.21
IUPAC Nameethane;N-propan-2-ylmethanimine;bis(prop-1-ene)
SMILESC=CC.C=CC.C=NC(C)C.CC
InChIInChI=1S/C4H9N.2C3H6.C2H6/c1-4(2)5-3;2*1-3-2;1-2/h4H,3H2,1-2H3;2*3H,1H2,2H3;1-2H3
InChIKeyXYQBZUTYBYTVBL-UHFFFAOYSA-N
XLogP4.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-propan-2-ylmethanimine;bis(prop-1-ene)?
The IUPAC name of ethane;N-propan-2-ylmethanimine;bis(prop-1-ene) (CID 145193132) is ethane;N-propan-2-ylmethanimine;bis(prop-1-ene).
What is the SMILES notation for ethane;N-propan-2-ylmethanimine;bis(prop-1-ene)?
The canonical SMILES for ethane;N-propan-2-ylmethanimine;bis(prop-1-ene) is C=CC.C=CC.C=NC(C)C.CC.
What is the InChIKey of ethane;N-propan-2-ylmethanimine;bis(prop-1-ene)?
The InChIKey is XYQBZUTYBYTVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N.2C3H6.C2H6/c1-4(2)5-3;2*1-3-2;1-2/h4H,3H2,1-2H3;2*3H,1H2,2H3;1-2H3.
What are the key properties of ethane;N-propan-2-ylmethanimine;bis(prop-1-ene)?
ethane;N-propan-2-ylmethanimine;bis(prop-1-ene) has a molecular weight of 185.35 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-propan-2-ylmethanimine;bis(prop-1-ene) is sourced from PubChem (CID 145193132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).