N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

C16H21N3O — CID 58852150

IUPACN-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(Cc1ccc2cnoc2c1)C1CN2CCC1CC2
InChIInChI=1S/C16H21N3O/c1-18(15-11-19-6-4-13(15)5-7-19)10-12-2-3-14-9-17-20-16(14)8-12/h2-3,8-9,13,15H,4-7,10-11H2,1H3
InChIKeyJWAVWTPUMNUMMB-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.35
Rot. Bonds3

About N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 58852150) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID58852150
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(Cc1ccc2cnoc2c1)C1CN2CCC1CC2
InChIInChI=1S/C16H21N3O/c1-18(15-11-19-6-4-13(15)5-7-19)10-12-2-3-14-9-17-20-16(14)8-12/h2-3,8-9,13,15H,4-7,10-11H2,1H3
InChIKeyJWAVWTPUMNUMMB-UHFFFAOYSA-N
XLogP2.35
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 58852150) is N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is CN(Cc1ccc2cnoc2c1)C1CN2CCC1CC2.
What is the InChIKey of N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is JWAVWTPUMNUMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-18(15-11-19-6-4-13(15)5-7-19)10-12-2-3-14-9-17-20-16(14)8-12/h2-3,8-9,13,15H,4-7,10-11H2,1H3.
What are the key properties of N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 271.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzoxazol-6-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 58852150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).