1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine

C18H26N2 — CID 79721838

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine
SMILESNc1ccc2c(c1)CCC2N1CCC2CCCCC2C1
InChIInChI=1S/C18H26N2/c19-16-6-7-17-14(11-16)5-8-18(17)20-10-9-13-3-1-2-4-15(13)12-20/h6-7,11,13,15,18H,1-5,8-10,12,19H2
InChIKeyPXWMKSIJRZNDQS-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.77
Rot. Bonds1

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine (PubChem CID 79721838) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine
PubChem CID79721838
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine
SMILESNc1ccc2c(c1)CCC2N1CCC2CCCCC2C1
InChIInChI=1S/C18H26N2/c19-16-6-7-17-14(11-16)5-8-18(17)20-10-9-13-3-1-2-4-15(13)12-20/h6-7,11,13,15,18H,1-5,8-10,12,19H2
InChIKeyPXWMKSIJRZNDQS-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine (CID 79721838) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine is Nc1ccc2c(c1)CCC2N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine?
The InChIKey is PXWMKSIJRZNDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c19-16-6-7-17-14(11-16)5-8-18(17)20-10-9-13-3-1-2-4-15(13)12-20/h6-7,11,13,15,18H,1-5,8-10,12,19H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine has a molecular weight of 270.42 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 79721838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).