1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine

C17H26N2 — CID 82751076

IUPAC1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCC3CCCCC32)cc1C
InChIInChI=1S/C17H26N2/c1-13-11-16(8-7-15(13)12-18-2)19-10-9-14-5-3-4-6-17(14)19/h7-8,11,14,17-18H,3-6,9-10,12H2,1-2H3
InChIKeyXFDCGLPWKOWMEM-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.48
Rot. Bonds3

About 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine

1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine (PubChem CID 82751076) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine
PubChem CID82751076
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCC3CCCCC32)cc1C
InChIInChI=1S/C17H26N2/c1-13-11-16(8-7-15(13)12-18-2)19-10-9-14-5-3-4-6-17(14)19/h7-8,11,14,17-18H,3-6,9-10,12H2,1-2H3
InChIKeyXFDCGLPWKOWMEM-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine (CID 82751076) is 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine is CNCc1ccc(N2CCC3CCCCC32)cc1C.
What is the InChIKey of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine?
The InChIKey is XFDCGLPWKOWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-13-11-16(8-7-15(13)12-18-2)19-10-9-14-5-3-4-6-17(14)19/h7-8,11,14,17-18H,3-6,9-10,12H2,1-2H3.
What are the key properties of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine?
1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine has a molecular weight of 258.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 82751076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).