2-bromo-N-(3,3-dimethylcyclopentyl)aniline

C13H18BrN — CID 80692148

IUPAC2-bromo-N-(3,3-dimethylcyclopentyl)aniline
SMILESCC1(C)CCC(Nc2ccccc2Br)C1
InChIInChI=1S/C13H18BrN/c1-13(2)8-7-10(9-13)15-12-6-4-3-5-11(12)14/h3-6,10,15H,7-9H2,1-2H3
InChIKeyRWBCFUHNHYTJJX-UHFFFAOYSA-N
MW268.20 g/mol
LogP4.44
Rot. Bonds2

About 2-bromo-N-(3,3-dimethylcyclopentyl)aniline

2-bromo-N-(3,3-dimethylcyclopentyl)aniline (PubChem CID 80692148) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 2-bromo-N-(3,3-dimethylcyclopentyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(3,3-dimethylcyclopentyl)aniline
PubChem CID80692148
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name2-bromo-N-(3,3-dimethylcyclopentyl)aniline
SMILESCC1(C)CCC(Nc2ccccc2Br)C1
InChIInChI=1S/C13H18BrN/c1-13(2)8-7-10(9-13)15-12-6-4-3-5-11(12)14/h3-6,10,15H,7-9H2,1-2H3
InChIKeyRWBCFUHNHYTJJX-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3-dimethylcyclopentyl)aniline?
The IUPAC name of 2-bromo-N-(3,3-dimethylcyclopentyl)aniline (CID 80692148) is 2-bromo-N-(3,3-dimethylcyclopentyl)aniline.
What is the SMILES notation for 2-bromo-N-(3,3-dimethylcyclopentyl)aniline?
The canonical SMILES for 2-bromo-N-(3,3-dimethylcyclopentyl)aniline is CC1(C)CCC(Nc2ccccc2Br)C1.
What is the InChIKey of 2-bromo-N-(3,3-dimethylcyclopentyl)aniline?
The InChIKey is RWBCFUHNHYTJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-13(2)8-7-10(9-13)15-12-6-4-3-5-11(12)14/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of 2-bromo-N-(3,3-dimethylcyclopentyl)aniline?
2-bromo-N-(3,3-dimethylcyclopentyl)aniline has a molecular weight of 268.20 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3-dimethylcyclopentyl)aniline is sourced from PubChem (CID 80692148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).