ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen

C15H29NO — CID 145261920

IUPACethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen
SMILESCC.CCCC1=CC(OCCNC)=CCC=C1.[H][H]
InChIInChI=1S/C13H21NO.C2H6.H2/c1-3-6-12-7-4-5-8-13(11-12)15-10-9-14-2;1-2;/h4,7-8,11,14H,3,5-6,9-10H2,1-2H3;1-2H3;1H
InChIKeyOPUYXWPQUKCZPG-UHFFFAOYSA-N
MW239.40 g/mol
LogP4.06
Rot. Bonds6

About ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen

ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen (PubChem CID 145261920) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen.

Molecular Properties

Compound Nameethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen
PubChem CID145261920
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Nameethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen
SMILESCC.CCCC1=CC(OCCNC)=CCC=C1.[H][H]
InChIInChI=1S/C13H21NO.C2H6.H2/c1-3-6-12-7-4-5-8-13(11-12)15-10-9-14-2;1-2;/h4,7-8,11,14H,3,5-6,9-10H2,1-2H3;1-2H3;1H
InChIKeyOPUYXWPQUKCZPG-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen?
The IUPAC name of ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen (CID 145261920) is ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen.
What is the SMILES notation for ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen?
The canonical SMILES for ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen is CC.CCCC1=CC(OCCNC)=CCC=C1.[H][H].
What is the InChIKey of ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen?
The InChIKey is OPUYXWPQUKCZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.C2H6.H2/c1-3-6-12-7-4-5-8-13(11-12)15-10-9-14-2;1-2;/h4,7-8,11,14H,3,5-6,9-10H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen?
ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen has a molecular weight of 239.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-(6-propylcyclohepta-1,4,6-trien-1-yl)oxyethanamine;molecular hydrogen is sourced from PubChem (CID 145261920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).