ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine

C14H29N — CID 156888577

IUPACethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine
SMILESCC.CCC1CNCC2CCCCCC12
InChIInChI=1S/C12H23N.C2H6/c1-2-10-8-13-9-11-6-4-3-5-7-12(10)11;1-2/h10-13H,2-9H2,1H3;1-2H3
InChIKeyBKZRQODRHPWMRW-UHFFFAOYSA-N
MW211.39 g/mol
LogP3.84
Rot. Bonds1

About ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine

ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine (PubChem CID 156888577) has the molecular formula C14H29N and a molecular weight of 211.39 g/mol. Its IUPAC name is ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine.

Molecular Properties

Compound Nameethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine
PubChem CID156888577
Molecular FormulaC14H29N
Molecular Weight211.39 g/mol
Exact Mass211.23
IUPAC Nameethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine
SMILESCC.CCC1CNCC2CCCCCC12
InChIInChI=1S/C12H23N.C2H6/c1-2-10-8-13-9-11-6-4-3-5-7-12(10)11;1-2/h10-13H,2-9H2,1H3;1-2H3
InChIKeyBKZRQODRHPWMRW-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine?
The IUPAC name of ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine (CID 156888577) is ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine.
What is the SMILES notation for ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine?
The canonical SMILES for ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine is CC.CCC1CNCC2CCCCCC12.
What is the InChIKey of ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine?
The InChIKey is BKZRQODRHPWMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N.C2H6/c1-2-10-8-13-9-11-6-4-3-5-7-12(10)11;1-2/h10-13H,2-9H2,1H3;1-2H3.
What are the key properties of ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine?
ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine has a molecular weight of 211.39 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine is sourced from PubChem (CID 156888577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).