N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine

C17H25BrN2O — CID 66371144

IUPACN-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Br)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C17H25BrN2O/c1-17(2,3)19-9-12-4-5-13(18)8-16(12)20-10-14-6-7-15(11-20)21-14/h4-5,8,14-15,19H,6-7,9-11H2,1-3H3
InChIKeyLSEGAHVTHIMJFE-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.70
Rot. Bonds3

About N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine

N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 66371144) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID66371144
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC NameN-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Br)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C17H25BrN2O/c1-17(2,3)19-9-12-4-5-13(18)8-16(12)20-10-14-6-7-15(11-20)21-14/h4-5,8,14-15,19H,6-7,9-11H2,1-3H3
InChIKeyLSEGAHVTHIMJFE-UHFFFAOYSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine (CID 66371144) is N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(Br)cc1N1CC2CCC(C1)O2.
What is the InChIKey of N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is LSEGAHVTHIMJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-17(2,3)19-9-12-4-5-13(18)8-16(12)20-10-14-6-7-15(11-20)21-14/h4-5,8,14-15,19H,6-7,9-11H2,1-3H3.
What are the key properties of N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 353.30 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66371144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).