6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole

C16H29N — CID 155036693

IUPAC6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole
SMILESCC(C)C=C1CCC2CN(C(C)C)CC2CC1
InChIInChI=1S/C16H29N/c1-12(2)9-14-5-7-15-10-17(13(3)4)11-16(15)8-6-14/h9,12-13,15-16H,5-8,10-11H2,1-4H3
InChIKeyUHTOAFFISJEXFT-UHFFFAOYSA-N
MW235.42 g/mol
LogP4.10
Rot. Bonds2

About 6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole

6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole (PubChem CID 155036693) has the molecular formula C16H29N and a molecular weight of 235.42 g/mol. Its IUPAC name is 6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole.

Molecular Properties

Compound Name6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole
PubChem CID155036693
Molecular FormulaC16H29N
Molecular Weight235.42 g/mol
Exact Mass235.23
IUPAC Name6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole
SMILESCC(C)C=C1CCC2CN(C(C)C)CC2CC1
InChIInChI=1S/C16H29N/c1-12(2)9-14-5-7-15-10-17(13(3)4)11-16(15)8-6-14/h9,12-13,15-16H,5-8,10-11H2,1-4H3
InChIKeyUHTOAFFISJEXFT-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-(2-methylpropylidene)-7-propan-2-yl-7-azabicyclo[4.2.0]octane
CID 155037085
ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 159480431
2,6-di(propan-2-yl)-1,3,4,4a,5,7,8,8a-octahydro-2,6-naphthyridine;2,7-di(propan-2-yl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine
CID 164996340
(6S)-3-propan-2-yl-3-azabicyclo[4.2.0]octane
CID 137467561
(1S,5S)-3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-ol
CID 98053860
(1R,5R)-3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-amine
CID 98053858
2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131059460
(5R)-2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 155648643
(1R,5R)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98053872
5-propan-2-yl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole
CID 169244946
5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129015187
(3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 166871486

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole?
The IUPAC name of 6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole (CID 155036693) is 6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole.
What is the SMILES notation for 6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole?
The canonical SMILES for 6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole is CC(C)C=C1CCC2CN(C(C)C)CC2CC1.
What is the InChIKey of 6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole?
The InChIKey is UHTOAFFISJEXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-12(2)9-14-5-7-15-10-17(13(3)4)11-16(15)8-6-14/h9,12-13,15-16H,5-8,10-11H2,1-4H3.
What are the key properties of 6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole?
6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole has a molecular weight of 235.42 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropylidene)-2-propan-2-yl-1,3,3a,4,5,7,8,8a-octahydrocyclohepta[c]pyrrole is sourced from PubChem (CID 155036693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).