2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine

C17H31N — CID 142973103

IUPAC2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine
SMILESCC.CC1=CCC=C(C)C=C1.CC1CCNCC1
InChIInChI=1S/C9H12.C6H13N.C2H6/c1-8-4-3-5-9(2)7-6-8;1-6-2-4-7-5-3-6;1-2/h4-7H,3H2,1-2H3;6-7H,2-5H2,1H3;1-2H3
InChIKeyQYIUWQHATHJMHF-UHFFFAOYSA-N
MW249.44 g/mol
LogP4.87
Rot. Bonds

About 2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine

2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine (PubChem CID 142973103) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine.

Molecular Properties

Compound Name2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine
PubChem CID142973103
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine
SMILESCC.CC1=CCC=C(C)C=C1.CC1CCNCC1
InChIInChI=1S/C9H12.C6H13N.C2H6/c1-8-4-3-5-9(2)7-6-8;1-6-2-4-7-5-3-6;1-2/h4-7H,3H2,1-2H3;6-7H,2-5H2,1H3;1-2H3
InChIKeyQYIUWQHATHJMHF-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethene;4-methylpiperidine
CID 143316942
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CID 174726440
ethane;N-(2-methylcyclohepta-1,3,6-trien-1-yl)acetamide;4-methylpiperidine
CID 142129018
ethane;1-methylpiperazine;4-methylpiperidine
CID 145158402
ethane;1-methylpiperazine;4-methylpiperidine
CID 166533562
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CID 158684278
dimethoxysilane;4-methylpiperidine
CID 175042684
4-methylpiperidine;1-methyl-3-(trifluoromethyl)benzene
CID 174852031
ethane;methanol;3-methylpyrrolidine
CID 143573656
ethane;ethyl iodite;4-methylpiperidine
CID 143786108

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine?
The IUPAC name of 2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine (CID 142973103) is 2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine.
What is the SMILES notation for 2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine?
The canonical SMILES for 2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine is CC.CC1=CCC=C(C)C=C1.CC1CCNCC1.
What is the InChIKey of 2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine?
The InChIKey is QYIUWQHATHJMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C6H13N.C2H6/c1-8-4-3-5-9(2)7-6-8;1-6-2-4-7-5-3-6;1-2/h4-7H,3H2,1-2H3;6-7H,2-5H2,1H3;1-2H3.
What are the key properties of 2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine?
2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine has a molecular weight of 249.44 g/mol, XLogP of 4.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylcyclohepta-1,3,5-triene;ethane;4-methylpiperidine is sourced from PubChem (CID 142973103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).