benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane

C28H54N2O — CID 159259041

IUPACbenzene;ethane;N-ethylpropanamide;N-methylethanamine;propane
SMILESCC.CCC.CCC.CCNC.CCNC(=O)CC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C5H11NO.C3H9N.2C3H8.C2H6/c2*1-2-4-6-5-3-1;1-3-5(7)6-4-2;1-3-4-2;2*1-3-2;1-2/h2*1-6H;3-4H2,1-2H3,(H,6,7);4H,3H2,1-2H3;2*3H2,1-2H3;1-2H3
InChIKeyKWGQNLXLDQXRRL-UHFFFAOYSA-N
MW434.75 g/mol
LogP7.99
Rot. Bonds3

About benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane

benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane (PubChem CID 159259041) has the molecular formula C28H54N2O and a molecular weight of 434.75 g/mol. Its IUPAC name is benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane.

Molecular Properties

Compound Namebenzene;ethane;N-ethylpropanamide;N-methylethanamine;propane
PubChem CID159259041
Molecular FormulaC28H54N2O
Molecular Weight434.75 g/mol
Exact Mass434.42
IUPAC Namebenzene;ethane;N-ethylpropanamide;N-methylethanamine;propane
SMILESCC.CCC.CCC.CCNC.CCNC(=O)CC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C5H11NO.C3H9N.2C3H8.C2H6/c2*1-2-4-6-5-3-1;1-3-5(7)6-4-2;1-3-4-2;2*1-3-2;1-2/h2*1-6H;3-4H2,1-2H3,(H,6,7);4H,3H2,1-2H3;2*3H2,1-2H3;1-2H3
InChIKeyKWGQNLXLDQXRRL-UHFFFAOYSA-N
XLogP7.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane?
The IUPAC name of benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane (CID 159259041) is benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane.
What is the SMILES notation for benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane?
The canonical SMILES for benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane is CC.CCC.CCC.CCNC.CCNC(=O)CC.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane?
The InChIKey is KWGQNLXLDQXRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.C5H11NO.C3H9N.2C3H8.C2H6/c2*1-2-4-6-5-3-1;1-3-5(7)6-4-2;1-3-4-2;2*1-3-2;1-2/h2*1-6H;3-4H2,1-2H3,(H,6,7);4H,3H2,1-2H3;2*3H2,1-2H3;1-2H3.
What are the key properties of benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane?
benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane has a molecular weight of 434.75 g/mol, XLogP of 7.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;N-ethylpropanamide;N-methylethanamine;propane is sourced from PubChem (CID 159259041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).