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

C18H27FN2 — CID 114831646

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
SMILESCC(CN)(Cc1cccc(F)c1)N1CCC2CCCCC21
InChIInChI=1S/C18H27FN2/c1-18(13-20,12-14-5-4-7-16(19)11-14)21-10-9-15-6-2-3-8-17(15)21/h4-5,7,11,15,17H,2-3,6,8-10,12-13,20H2,1H3
InChIKeyCNMHGTKBCRDKTQ-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.35
Rot. Bonds4

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

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine (PubChem CID 114831646) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
PubChem CID114831646
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
SMILESCC(CN)(Cc1cccc(F)c1)N1CCC2CCCCC21
InChIInChI=1S/C18H27FN2/c1-18(13-20,12-14-5-4-7-16(19)11-14)21-10-9-15-6-2-3-8-17(15)21/h4-5,7,11,15,17H,2-3,6,8-10,12-13,20H2,1H3
InChIKeyCNMHGTKBCRDKTQ-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine (CID 114831646) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine is CC(CN)(Cc1cccc(F)c1)N1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine?
The InChIKey is CNMHGTKBCRDKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2/c1-18(13-20,12-14-5-4-7-16(19)11-14)21-10-9-15-6-2-3-8-17(15)21/h4-5,7,11,15,17H,2-3,6,8-10,12-13,20H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine has a molecular weight of 290.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 114831646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).