ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole

C12H25N — CID 168995443

IUPACethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole
SMILESCC.CC1CCCC2NCCC2C1
InChIInChI=1S/C10H19N.C2H6/c1-8-3-2-4-10-9(7-8)5-6-11-10;1-2/h8-11H,2-7H2,1H3;1-2H3
InChIKeySIJBDQPBTBHZJQ-UHFFFAOYSA-N
MW183.34 g/mol
LogP3.20
Rot. Bonds

About ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole

ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole (PubChem CID 168995443) has the molecular formula C12H25N and a molecular weight of 183.34 g/mol. Its IUPAC name is ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Nameethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole
PubChem CID168995443
Molecular FormulaC12H25N
Molecular Weight183.34 g/mol
Exact Mass183.20
IUPAC Nameethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole
SMILESCC.CC1CCCC2NCCC2C1
InChIInChI=1S/C10H19N.C2H6/c1-8-3-2-4-10-9(7-8)5-6-11-10;1-2/h8-11H,2-7H2,1H3;1-2H3
InChIKeySIJBDQPBTBHZJQ-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole?
The IUPAC name of ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole (CID 168995443) is ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole.
What is the SMILES notation for ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole?
The canonical SMILES for ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole is CC.CC1CCCC2NCCC2C1.
What is the InChIKey of ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole?
The InChIKey is SIJBDQPBTBHZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N.C2H6/c1-8-3-2-4-10-9(7-8)5-6-11-10;1-2/h8-11H,2-7H2,1H3;1-2H3.
What are the key properties of ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole?
ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole has a molecular weight of 183.34 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 168995443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).