N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

C16H22N2O — CID 43804095

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc2c(cc1CNC1CN3CCC1CC3)CCO2
InChIInChI=1S/C16H22N2O/c1-2-16-14(5-8-19-16)9-12(1)10-17-15-11-18-6-3-13(15)4-7-18/h1-2,9,13,15,17H,3-8,10-11H2
InChIKeySCXMJXGEICLBQX-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.81
Rot. Bonds3

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43804095) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43804095
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc2c(cc1CNC1CN3CCC1CC3)CCO2
InChIInChI=1S/C16H22N2O/c1-2-16-14(5-8-19-16)9-12(1)10-17-15-11-18-6-3-13(15)4-7-18/h1-2,9,13,15,17H,3-8,10-11H2
InChIKeySCXMJXGEICLBQX-UHFFFAOYSA-N
XLogP1.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 63270711
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
(3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine
CID 124740462
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-2-methylcyclopentan-1-amine
CID 64922539
(2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
CID 128973879
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112731894
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
CID 43180262
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile
CID 115150163
3-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidine
CID 154807715
(5S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-amine
CID 129356763
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43804095) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is c1cc2c(cc1CNC1CN3CCC1CC3)CCO2.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is SCXMJXGEICLBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-16-14(5-8-19-16)9-12(1)10-17-15-11-18-6-3-13(15)4-7-18/h1-2,9,13,15,17H,3-8,10-11H2.
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 258.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43804095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).