4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline

C13H19BrN2 — CID 83218584

IUPAC4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline
SMILESCCC1CCC(C)N1c1cc(Br)ccc1N
InChIInChI=1S/C13H19BrN2/c1-3-11-6-4-9(2)16(11)13-8-10(14)5-7-12(13)15/h5,7-9,11H,3-4,6,15H2,1-2H3
InChIKeyMHYJLFAFAMFVEH-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.80
Rot. Bonds2

About 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline

4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline (PubChem CID 83218584) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline
PubChem CID83218584
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline
SMILESCCC1CCC(C)N1c1cc(Br)ccc1N
InChIInChI=1S/C13H19BrN2/c1-3-11-6-4-9(2)16(11)13-8-10(14)5-7-12(13)15/h5,7-9,11H,3-4,6,15H2,1-2H3
InChIKeyMHYJLFAFAMFVEH-UHFFFAOYSA-N
XLogP3.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline?
The IUPAC name of 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline (CID 83218584) is 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline.
What is the SMILES notation for 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline?
The canonical SMILES for 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline is CCC1CCC(C)N1c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline?
The InChIKey is MHYJLFAFAMFVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-3-11-6-4-9(2)16(11)13-8-10(14)5-7-12(13)15/h5,7-9,11H,3-4,6,15H2,1-2H3.
What are the key properties of 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline?
4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline has a molecular weight of 283.21 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 83218584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).