N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

C16H24N2 — CID 81374392

IUPACN-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccccc1[C@H](C)NC1CN2CCC1CC2
InChIInChI=1S/C16H24N2/c1-12-5-3-4-6-15(12)13(2)17-16-11-18-9-7-14(16)8-10-18/h3-6,13-14,16-17H,7-11H2,1-2H3/t13-,16?/m0/s1
InChIKeyYTJKXKIFVMIDCA-KNVGNIICSA-N
MW244.38 g/mol
LogP2.74
Rot. Bonds3

About N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 81374392) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID81374392
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC NameN-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccccc1[C@H](C)NC1CN2CCC1CC2
InChIInChI=1S/C16H24N2/c1-12-5-3-4-6-15(12)13(2)17-16-11-18-9-7-14(16)8-10-18/h3-6,13-14,16-17H,7-11H2,1-2H3/t13-,16?/m0/s1
InChIKeyYTJKXKIFVMIDCA-KNVGNIICSA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 81374392) is N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccccc1[C@H](C)NC1CN2CCC1CC2.
What is the InChIKey of N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is YTJKXKIFVMIDCA-KNVGNIICSA-N. The full InChI is InChI=1S/C16H24N2/c1-12-5-3-4-6-15(12)13(2)17-16-11-18-9-7-14(16)8-10-18/h3-6,13-14,16-17H,7-11H2,1-2H3/t13-,16?/m0/s1.
What are the key properties of N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 244.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 81374392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).