N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C17H24BrNO — CID 82857919

IUPACN-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOc1cc(Br)cc(NC2C3(C)CCC(C3)C2(C)C)c1
InChIInChI=1S/C17H24BrNO/c1-16(2)11-5-6-17(3,10-11)15(16)19-13-7-12(18)8-14(9-13)20-4/h7-9,11,15,19H,5-6,10H2,1-4H3
InChIKeyXFNFCEWDVSMYHY-UHFFFAOYSA-N
MW338.29 g/mol
LogP5.08
Rot. Bonds3

About N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 82857919) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID82857919
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC NameN-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOc1cc(Br)cc(NC2C3(C)CCC(C3)C2(C)C)c1
InChIInChI=1S/C17H24BrNO/c1-16(2)11-5-6-17(3,10-11)15(16)19-13-7-12(18)8-14(9-13)20-4/h7-9,11,15,19H,5-6,10H2,1-4H3
InChIKeyXFNFCEWDVSMYHY-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.29
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 82857919) is N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is COc1cc(Br)cc(NC2C3(C)CCC(C3)C2(C)C)c1.
What is the InChIKey of N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is XFNFCEWDVSMYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-16(2)11-5-6-17(3,10-11)15(16)19-13-7-12(18)8-14(9-13)20-4/h7-9,11,15,19H,5-6,10H2,1-4H3.
What are the key properties of N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 338.29 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 82857919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).