2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline

C12H17BrFN3 — CID 71142181

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline
SMILESCNc1cc(F)c(Br)cc1N1CCC(CN)C1
InChIInChI=1S/C12H17BrFN3/c1-16-11-5-10(14)9(13)4-12(11)17-3-2-8(6-15)7-17/h4-5,8,16H,2-3,6-7,15H2,1H3
InChIKeyZVVJXCUKNAJXDY-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.41
Rot. Bonds3

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

2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline (PubChem CID 71142181) has the molecular formula C12H17BrFN3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline
PubChem CID71142181
Molecular FormulaC12H17BrFN3
Molecular Weight302.19 g/mol
Exact Mass301.06
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline
SMILESCNc1cc(F)c(Br)cc1N1CCC(CN)C1
InChIInChI=1S/C12H17BrFN3/c1-16-11-5-10(14)9(13)4-12(11)17-3-2-8(6-15)7-17/h4-5,8,16H,2-3,6-7,15H2,1H3
InChIKeyZVVJXCUKNAJXDY-UHFFFAOYSA-N
XLogP2.41
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.41
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-5-fluoro-N-methylaniline?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline (CID 71142181) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline is CNc1cc(F)c(Br)cc1N1CCC(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline?
The InChIKey is ZVVJXCUKNAJXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3/c1-16-11-5-10(14)9(13)4-12(11)17-3-2-8(6-15)7-17/h4-5,8,16H,2-3,6-7,15H2,1H3.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline?
2-[3-(aminomethyl)pyrrolidin-1-yl]-4-bromo-5-fluoro-N-methylaniline has a molecular weight of 302.19 g/mol, XLogP of 2.41, 3 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-5-fluoro-N-methylaniline is sourced from PubChem (CID 71142181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).