N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C18H26BrN — CID 107572143

IUPACN-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCc1cc(NC2C3(C)CCC(C3)C2(C)C)cc(C)c1Br
InChIInChI=1S/C18H26BrN/c1-11-8-14(9-12(2)15(11)19)20-16-17(3,4)13-6-7-18(16,5)10-13/h8-9,13,16,20H,6-7,10H2,1-5H3
InChIKeyWIQRXFAZKGOPTM-UHFFFAOYSA-N
MW336.32 g/mol
LogP5.69
Rot. Bonds2

About N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 107572143) has the molecular formula C18H26BrN and a molecular weight of 336.32 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID107572143
Molecular FormulaC18H26BrN
Molecular Weight336.32 g/mol
Exact Mass335.12
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCc1cc(NC2C3(C)CCC(C3)C2(C)C)cc(C)c1Br
InChIInChI=1S/C18H26BrN/c1-11-8-14(9-12(2)15(11)19)20-16-17(3,4)13-6-7-18(16,5)10-13/h8-9,13,16,20H,6-7,10H2,1-5H3
InChIKeyWIQRXFAZKGOPTM-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.32
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 107572143) is N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is Cc1cc(NC2C3(C)CCC(C3)C2(C)C)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is WIQRXFAZKGOPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN/c1-11-8-14(9-12(2)15(11)19)20-16-17(3,4)13-6-7-18(16,5)10-13/h8-9,13,16,20H,6-7,10H2,1-5H3.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 336.32 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 107572143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).