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

C16H26N2 — CID 141288024

IUPACN-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC1C=CC=C[C@H]1CCNC1CN2CCC1CC2
InChIInChI=1S/C16H26N2/c1-13-4-2-3-5-14(13)6-9-17-16-12-18-10-7-15(16)8-11-18/h2-5,13-17H,6-12H2,1H3/t13?,14-,16?/m0/s1
InChIKeyWNLOULHVWVMMOS-BBBYJDLNSA-N
MW246.40 g/mol
LogP2.44
Rot. Bonds4

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

N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 141288024) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID141288024
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC1C=CC=C[C@H]1CCNC1CN2CCC1CC2
InChIInChI=1S/C16H26N2/c1-13-4-2-3-5-14(13)6-9-17-16-12-18-10-7-15(16)8-11-18/h2-5,13-17H,6-12H2,1H3/t13?,14-,16?/m0/s1
InChIKeyWNLOULHVWVMMOS-BBBYJDLNSA-N
XLogP2.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 141288024) is N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine is CC1C=CC=C[C@H]1CCNC1CN2CCC1CC2.
What is the InChIKey of N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is WNLOULHVWVMMOS-BBBYJDLNSA-N. The full InChI is InChI=1S/C16H26N2/c1-13-4-2-3-5-14(13)6-9-17-16-12-18-10-7-15(16)8-11-18/h2-5,13-17H,6-12H2,1H3/t13?,14-,16?/m0/s1.
What are the key properties of N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 246.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-6-methylcyclohexa-2,4-dien-1-yl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 141288024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).