5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole

C14H21N — CID 123686953

IUPAC5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole
SMILESCCC1=CC2CC(C(C)C)=NC2C=CC1
InChIInChI=1S/C14H21N/c1-4-11-6-5-7-13-12(8-11)9-14(15-13)10(2)3/h5,7-8,10,12-13H,4,6,9H2,1-3H3
InChIKeyJZAULSZTBHONSM-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.77
Rot. Bonds2

About 5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole

5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole (PubChem CID 123686953) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole
PubChem CID123686953
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole
SMILESCCC1=CC2CC(C(C)C)=NC2C=CC1
InChIInChI=1S/C14H21N/c1-4-11-6-5-7-13-12(8-11)9-14(15-13)10(2)3/h5,7-8,10,12-13H,4,6,9H2,1-3H3
InChIKeyJZAULSZTBHONSM-UHFFFAOYSA-N
XLogP3.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.77
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

(2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole
CID 167026133
(4Z,9Z)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 11298264
(1R,5S)-3,6-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
CID 14143771
(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 102274163
5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
CID 162967188
(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
CID 163028765
3,4-Dihydro-5-methyl-4-[(7Z)-pentadecenyl]-2H-pyrrole
CID 5369018
6-Cyclohept-4-en-1-yl-2,3,4,5-tetrahydropyridine
CID 53724743
2,3,5-tri(propan-2-yl)-2H-pyrrole
CID 58164648
4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
CID 70894676

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole?
The IUPAC name of 5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole (CID 123686953) is 5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole.
What is the SMILES notation for 5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole?
The canonical SMILES for 5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole is CCC1=CC2CC(C(C)C)=NC2C=CC1.
What is the InChIKey of 5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole?
The InChIKey is JZAULSZTBHONSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-4-11-6-5-7-13-12(8-11)9-14(15-13)10(2)3/h5,7-8,10,12-13H,4,6,9H2,1-3H3.
What are the key properties of 5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole?
5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole has a molecular weight of 203.33 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-propan-2-yl-3,3a,6,8a-tetrahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 123686953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).