1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane

C16H31N — CID 168896176

IUPAC1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane
SMILESCC.CC(CC1CCC2CCCC2C1)N1CC1
InChIInChI=1S/C14H25N.C2H6/c1-11(15-7-8-15)9-12-5-6-13-3-2-4-14(13)10-12;1-2/h11-14H,2-10H2,1H3;1-2H3
InChIKeyYKUTUTWGEHQIPJ-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.32
Rot. Bonds3

About 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane

1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane (PubChem CID 168896176) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane.

Molecular Properties

Compound Name1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane
PubChem CID168896176
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane
SMILESCC.CC(CC1CCC2CCCC2C1)N1CC1
InChIInChI=1S/C14H25N.C2H6/c1-11(15-7-8-15)9-12-5-6-13-3-2-4-14(13)10-12;1-2/h11-14H,2-10H2,1H3;1-2H3
InChIKeyYKUTUTWGEHQIPJ-UHFFFAOYSA-N
XLogP4.32
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane?
The IUPAC name of 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane (CID 168896176) is 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane.
What is the SMILES notation for 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane?
The canonical SMILES for 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane is CC.CC(CC1CCC2CCCC2C1)N1CC1.
What is the InChIKey of 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane?
The InChIKey is YKUTUTWGEHQIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N.C2H6/c1-11(15-7-8-15)9-12-5-6-13-3-2-4-14(13)10-12;1-2/h11-14H,2-10H2,1H3;1-2H3.
What are the key properties of 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane?
1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane has a molecular weight of 237.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)propan-2-yl]aziridine;ethane is sourced from PubChem (CID 168896176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).