5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline

C15H23BrN2 — CID 114048327

IUPAC5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline
SMILESCc1cc(N2CCC(C(C)(C)C)C2)c(Br)cc1N
InChIInChI=1S/C15H23BrN2/c1-10-7-14(12(16)8-13(10)17)18-6-5-11(9-18)15(2,3)4/h7-8,11H,5-6,9,17H2,1-4H3
InChIKeyUWZZAWOEHRNNBA-UHFFFAOYSA-N
MW311.27 g/mol
LogP4.21
Rot. Bonds1

About 5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline

5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline (PubChem CID 114048327) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline.

Molecular Properties

Compound Name5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline
PubChem CID114048327
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline
SMILESCc1cc(N2CCC(C(C)(C)C)C2)c(Br)cc1N
InChIInChI=1S/C15H23BrN2/c1-10-7-14(12(16)8-13(10)17)18-6-5-11(9-18)15(2,3)4/h7-8,11H,5-6,9,17H2,1-4H3
InChIKeyUWZZAWOEHRNNBA-UHFFFAOYSA-N
XLogP4.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline?
The IUPAC name of 5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline (CID 114048327) is 5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline.
What is the SMILES notation for 5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline?
The canonical SMILES for 5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline is Cc1cc(N2CCC(C(C)(C)C)C2)c(Br)cc1N.
What is the InChIKey of 5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline?
The InChIKey is UWZZAWOEHRNNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-10-7-14(12(16)8-13(10)17)18-6-5-11(9-18)15(2,3)4/h7-8,11H,5-6,9,17H2,1-4H3.
What are the key properties of 5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline?
5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline has a molecular weight of 311.27 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-tert-butylpyrrolidin-1-yl)-2-methylaniline is sourced from PubChem (CID 114048327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).