N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine

C16H30N2 — CID 81388433

IUPACN-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@H](NC1CN2CCC1CC2)C1CCCCCC1
InChIInChI=1S/C16H30N2/c1-13(14-6-4-2-3-5-7-14)17-16-12-18-10-8-15(16)9-11-18/h13-17H,2-12H2,1H3/t13-,16?/m0/s1
InChIKeyBQMIOFKYFQCEER-KNVGNIICSA-N
MW250.43 g/mol
LogP3.03
Rot. Bonds3

About N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 81388433) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID81388433
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC NameN-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@H](NC1CN2CCC1CC2)C1CCCCCC1
InChIInChI=1S/C16H30N2/c1-13(14-6-4-2-3-5-7-14)17-16-12-18-10-8-15(16)9-11-18/h13-17H,2-12H2,1H3/t13-,16?/m0/s1
InChIKeyBQMIOFKYFQCEER-KNVGNIICSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
N-pentan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 43195141
N-(1-pyrrolidin-1-ylpropan-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
CID 61471660
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-propan-2-ylpropanamide
CID 43084857
N-[(1R)-1-cyclohexylethyl]-2-methylcyclohexan-1-amine
CID 81384477
N-[(1S)-1-cycloheptylethyl]cycloheptanamine
CID 81389840
N-[(1S)-1-cycloheptylethyl]-1-methylpyrrolidin-3-amine
CID 81391420
N-(1-cyclohexylethyl)-1-methylpyrrolidin-3-amine
CID 61462202
N-[(1S)-1-cycloheptylethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82852806
N-(1-cyclohexylethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43783420
2-[[(1R)-1-cyclopentylethyl]amino]cycloheptan-1-ol
CID 81395053
N-[(1S)-1-cyclohexylethyl]-2-methylcyclopentan-1-amine
CID 81387266

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 81388433) is N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine is C[C@H](NC1CN2CCC1CC2)C1CCCCCC1.
What is the InChIKey of N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is BQMIOFKYFQCEER-KNVGNIICSA-N. The full InChI is InChI=1S/C16H30N2/c1-13(14-6-4-2-3-5-7-14)17-16-12-18-10-8-15(16)9-11-18/h13-17H,2-12H2,1H3/t13-,16?/m0/s1.
What are the key properties of N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 250.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cycloheptylethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 81388433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).