N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

C16H21BrClN — CID 81264327

IUPACN-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C2CCC1(C)C(Nc1ccc(Cl)cc1Br)C2
InChIInChI=1S/C16H21BrClN/c1-15(2)10-6-7-16(15,3)14(8-10)19-13-5-4-11(18)9-12(13)17/h4-5,9-10,14,19H,6-8H2,1-3H3
InChIKeyYJOGJTBWBYANBW-UHFFFAOYSA-N
MW342.71 g/mol
LogP5.73
Rot. Bonds2

About N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 81264327) has the molecular formula C16H21BrClN and a molecular weight of 342.71 g/mol. Its IUPAC name is N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID81264327
Molecular FormulaC16H21BrClN
Molecular Weight342.71 g/mol
Exact Mass341.05
IUPAC NameN-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C2CCC1(C)C(Nc1ccc(Cl)cc1Br)C2
InChIInChI=1S/C16H21BrClN/c1-15(2)10-6-7-16(15,3)14(8-10)19-13-5-4-11(18)9-12(13)17/h4-5,9-10,14,19H,6-8H2,1-3H3
InChIKeyYJOGJTBWBYANBW-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.71
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (CID 81264327) is N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C2CCC1(C)C(Nc1ccc(Cl)cc1Br)C2.
What is the InChIKey of N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is YJOGJTBWBYANBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN/c1-15(2)10-6-7-16(15,3)14(8-10)19-13-5-4-11(18)9-12(13)17/h4-5,9-10,14,19H,6-8H2,1-3H3.
What are the key properties of N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 342.71 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 81264327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).