1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine

C13H26N2 — CID 82747657

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine
SMILESCCC(CN1CCC2CCCCC21)NC
InChIInChI=1S/C13H26N2/c1-3-12(14-2)10-15-9-8-11-6-4-5-7-13(11)15/h11-14H,3-10H2,1-2H3
InChIKeyJBCKABWQWSSPDP-UHFFFAOYSA-N
MW210.36 g/mol
LogP2.25
Rot. Bonds4

About 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine (PubChem CID 82747657) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine
PubChem CID82747657
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine
SMILESCCC(CN1CCC2CCCCC21)NC
InChIInChI=1S/C13H26N2/c1-3-12(14-2)10-15-9-8-11-6-4-5-7-13(11)15/h11-14H,3-10H2,1-2H3
InChIKeyJBCKABWQWSSPDP-UHFFFAOYSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine (CID 82747657) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine is CCC(CN1CCC2CCCCC21)NC.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine?
The InChIKey is JBCKABWQWSSPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2/c1-3-12(14-2)10-15-9-8-11-6-4-5-7-13(11)15/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine has a molecular weight of 210.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine is sourced from PubChem (CID 82747657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).