ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane

C20H43N — CID 143140739

IUPACethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane
SMILESCC.CCCCCCCC.CN1CCC2CCCCCC21
InChIInChI=1S/C10H19N.C8H18.C2H6/c1-11-8-7-9-5-3-2-4-6-10(9)11;1-3-5-7-8-6-4-2;1-2/h9-10H,2-8H2,1H3;3-8H2,1-2H3;1-2H3
InChIKeyVXHUPWXBIMGJTJ-UHFFFAOYSA-N
MW297.57 g/mol
LogP6.66
Rot. Bonds5

About ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane

ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane (PubChem CID 143140739) has the molecular formula C20H43N and a molecular weight of 297.57 g/mol. Its IUPAC name is ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane.

Molecular Properties

Compound Nameethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane
PubChem CID143140739
Molecular FormulaC20H43N
Molecular Weight297.57 g/mol
Exact Mass297.34
IUPAC Nameethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane
SMILESCC.CCCCCCCC.CN1CCC2CCCCCC21
InChIInChI=1S/C10H19N.C8H18.C2H6/c1-11-8-7-9-5-3-2-4-6-10(9)11;1-3-5-7-8-6-4-2;1-2/h9-10H,2-8H2,1H3;3-8H2,1-2H3;1-2H3
InChIKeyVXHUPWXBIMGJTJ-UHFFFAOYSA-N
XLogP6.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.57
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane with MolForge

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Related Compounds

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CID 59880463
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CID 642630
(4aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 143862293
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclopentane;hexane;propane
CID 173273683
2-cyclohexyl-1-hexylpiperazine
CID 64846644
1-ethyl-4-(1-methylpyrrolidin-2-yl)piperidine
CID 178005282
ethane;tris(methylcyclohexane);octane
CID 142912940
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515
2-(2-cyclopentylpyrrolidin-1-yl)octan-1-amine
CID 63465595
2-cyclohexyl-1-hexyl-5,5-dimethylpiperazine
CID 64840300
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)nonan-1-amine
CID 43628091
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)octan-1-amine
CID 81198327

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane?
The IUPAC name of ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane (CID 143140739) is ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane.
What is the SMILES notation for ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane?
The canonical SMILES for ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane is CC.CCCCCCCC.CN1CCC2CCCCCC21.
What is the InChIKey of ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane?
The InChIKey is VXHUPWXBIMGJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N.C8H18.C2H6/c1-11-8-7-9-5-3-2-4-6-10(9)11;1-3-5-7-8-6-4-2;1-2/h9-10H,2-8H2,1H3;3-8H2,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane?
ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane has a molecular weight of 297.57 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole;octane is sourced from PubChem (CID 143140739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).