2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline

C13H19BrFN3 — CID 71143119

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline
SMILESCCNc1cc(F)c(Br)cc1N1CCC(CN)C1
InChIInChI=1S/C13H19BrFN3/c1-2-17-12-6-11(15)10(14)5-13(12)18-4-3-9(7-16)8-18/h5-6,9,17H,2-4,7-8,16H2,1H3
InChIKeyCDZMSWPUETWQFI-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.81
Rot. Bonds4

About 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline

2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline (PubChem CID 71143119) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline
PubChem CID71143119
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline
SMILESCCNc1cc(F)c(Br)cc1N1CCC(CN)C1
InChIInChI=1S/C13H19BrFN3/c1-2-17-12-6-11(15)10(14)5-13(12)18-4-3-9(7-16)8-18/h5-6,9,17H,2-4,7-8,16H2,1H3
InChIKeyCDZMSWPUETWQFI-UHFFFAOYSA-N
XLogP2.81
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline (CID 71143119) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline is CCNc1cc(F)c(Br)cc1N1CCC(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline?
The InChIKey is CDZMSWPUETWQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c1-2-17-12-6-11(15)10(14)5-13(12)18-4-3-9(7-16)8-18/h5-6,9,17H,2-4,7-8,16H2,1H3.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline?
2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline has a molecular weight of 316.22 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-N-ethyl-5-fluoroaniline is sourced from PubChem (CID 71143119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).