4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline

C15H22BrN — CID 81292278

IUPAC4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline
SMILESCCc1cc(Br)ccc1NC1CCCC1(C)C
InChIInChI=1S/C15H22BrN/c1-4-11-10-12(16)7-8-13(11)17-14-6-5-9-15(14,2)3/h7-8,10,14,17H,4-6,9H2,1-3H3
InChIKeyQATGKADNOXFDDF-UHFFFAOYSA-N
MW296.25 g/mol
LogP5.00
Rot. Bonds3

About 4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline

4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline (PubChem CID 81292278) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline
PubChem CID81292278
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline
SMILESCCc1cc(Br)ccc1NC1CCCC1(C)C
InChIInChI=1S/C15H22BrN/c1-4-11-10-12(16)7-8-13(11)17-14-6-5-9-15(14,2)3/h7-8,10,14,17H,4-6,9H2,1-3H3
InChIKeyQATGKADNOXFDDF-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.25
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline?
The IUPAC name of 4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline (CID 81292278) is 4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline.
What is the SMILES notation for 4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline?
The canonical SMILES for 4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline is CCc1cc(Br)ccc1NC1CCCC1(C)C.
What is the InChIKey of 4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline?
The InChIKey is QATGKADNOXFDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN/c1-4-11-10-12(16)7-8-13(11)17-14-6-5-9-15(14,2)3/h7-8,10,14,17H,4-6,9H2,1-3H3.
What are the key properties of 4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline?
4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline has a molecular weight of 296.25 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethylcyclopentyl)-2-ethylaniline is sourced from PubChem (CID 81292278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).