1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine

C17H25FN2 — CID 61413648

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine
SMILESCN(Cc1ccc(F)cc1)CC1CC2CCCCC2N1
InChIInChI=1S/C17H25FN2/c1-20(11-13-6-8-15(18)9-7-13)12-16-10-14-4-2-3-5-17(14)19-16/h6-9,14,16-17,19H,2-5,10-12H2,1H3
InChIKeyCGZCMZCBUDDCSL-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.18
Rot. Bonds4

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine (PubChem CID 61413648) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine
PubChem CID61413648
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine
SMILESCN(Cc1ccc(F)cc1)CC1CC2CCCCC2N1
InChIInChI=1S/C17H25FN2/c1-20(11-13-6-8-15(18)9-7-13)12-16-10-14-4-2-3-5-17(14)19-16/h6-9,14,16-17,19H,2-5,10-12H2,1H3
InChIKeyCGZCMZCBUDDCSL-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.18
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-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine (CID 61413648) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine is CN(Cc1ccc(F)cc1)CC1CC2CCCCC2N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine?
The InChIKey is CGZCMZCBUDDCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c1-20(11-13-6-8-15(18)9-7-13)12-16-10-14-4-2-3-5-17(14)19-16/h6-9,14,16-17,19H,2-5,10-12H2,1H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine has a molecular weight of 276.40 g/mol, XLogP of 3.18, 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-octahydro-1H-indol-2-yl)-N-[(4-fluorophenyl)methyl]-N-methylmethanamine is sourced from PubChem (CID 61413648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).