N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine

C17H28N2 — CID 141288027

IUPACN-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCC1C=CC=C[C@@H]1CCNC1CN2CCC1CC2
InChIInChI=1S/C17H28N2/c1-2-14-5-3-4-6-15(14)7-10-18-17-13-19-11-8-16(17)9-12-19/h3-6,14-18H,2,7-13H2,1H3/t14?,15-,17?/m1/s1
InChIKeyBJFPAVGNXREPLS-ISXOHVOVSA-N
MW260.43 g/mol
LogP2.83
Rot. Bonds5

About N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 141288027) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID141288027
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC NameN-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCC1C=CC=C[C@@H]1CCNC1CN2CCC1CC2
InChIInChI=1S/C17H28N2/c1-2-14-5-3-4-6-15(14)7-10-18-17-13-19-11-8-16(17)9-12-19/h3-6,14-18H,2,7-13H2,1H3/t14?,15-,17?/m1/s1
InChIKeyBJFPAVGNXREPLS-ISXOHVOVSA-N
XLogP2.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 141288027) is N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine is CCC1C=CC=C[C@@H]1CCNC1CN2CCC1CC2.
What is the InChIKey of N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is BJFPAVGNXREPLS-ISXOHVOVSA-N. The full InChI is InChI=1S/C17H28N2/c1-2-14-5-3-4-6-15(14)7-10-18-17-13-19-11-8-16(17)9-12-19/h3-6,14-18H,2,7-13H2,1H3/t14?,15-,17?/m1/s1.
What are the key properties of N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 260.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-6-ethylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 141288027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).