5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline

C12H17BrN2 — CID 63216322

IUPAC5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline
SMILESCC1(C)CCCN1c1ccc(Br)cc1N
InChIInChI=1S/C12H17BrN2/c1-12(2)6-3-7-15(12)11-5-4-9(13)8-10(11)14/h4-5,8H,3,6-7,14H2,1-2H3
InChIKeyGNRMOIRUJYEEHF-UHFFFAOYSA-N
MW269.19 g/mol
LogP3.41
Rot. Bonds1

About 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline

5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline (PubChem CID 63216322) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline
PubChem CID63216322
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline
SMILESCC1(C)CCCN1c1ccc(Br)cc1N
InChIInChI=1S/C12H17BrN2/c1-12(2)6-3-7-15(12)11-5-4-9(13)8-10(11)14/h4-5,8H,3,6-7,14H2,1-2H3
InChIKeyGNRMOIRUJYEEHF-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline?
The IUPAC name of 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline (CID 63216322) is 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline.
What is the SMILES notation for 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline?
The canonical SMILES for 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline is CC1(C)CCCN1c1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline?
The InChIKey is GNRMOIRUJYEEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-12(2)6-3-7-15(12)11-5-4-9(13)8-10(11)14/h4-5,8H,3,6-7,14H2,1-2H3.
What are the key properties of 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline?
5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline has a molecular weight of 269.19 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 63216322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).