1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine

C18H27FN2 — CID 82753152

IUPAC1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2CCC3CCCCC32)c(F)c1
InChIInChI=1S/C18H27FN2/c1-2-15(20)11-13-7-8-18(16(19)12-13)21-10-9-14-5-3-4-6-17(14)21/h7-8,12,14-15,17H,2-6,9-11,20H2,1H3
InChIKeyXUSCTZLFSCVFRA-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.87
Rot. Bonds4

About 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine

1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine (PubChem CID 82753152) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine
PubChem CID82753152
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC Name1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2CCC3CCCCC32)c(F)c1
InChIInChI=1S/C18H27FN2/c1-2-15(20)11-13-7-8-18(16(19)12-13)21-10-9-14-5-3-4-6-17(14)21/h7-8,12,14-15,17H,2-6,9-11,20H2,1H3
InChIKeyXUSCTZLFSCVFRA-UHFFFAOYSA-N
XLogP3.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine?
The IUPAC name of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine (CID 82753152) is 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine?
The canonical SMILES for 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine is CCC(N)Cc1ccc(N2CCC3CCCCC32)c(F)c1.
What is the InChIKey of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine?
The InChIKey is XUSCTZLFSCVFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2/c1-2-15(20)11-13-7-8-18(16(19)12-13)21-10-9-14-5-3-4-6-17(14)21/h7-8,12,14-15,17H,2-6,9-11,20H2,1H3.
What are the key properties of 1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine?
1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-fluorophenyl]butan-2-amine has a molecular weight of 290.43 g/mol, XLogP of 3.87, 4 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)-3-fluorophenyl]butan-2-amine is sourced from PubChem (CID 82753152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).