3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine

C12H17BrFN3 — CID 113451952

IUPAC3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine
SMILESCN1CCC(CN)(Nc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H17BrFN3/c1-17-5-4-12(7-15,8-17)16-9-2-3-11(14)10(13)6-9/h2-3,6,16H,4-5,7-8,15H2,1H3
InChIKeyCPQMYXBBTPYEPJ-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.03
Rot. Bonds3

About 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine

3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine (PubChem CID 113451952) has the molecular formula C12H17BrFN3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine
PubChem CID113451952
Molecular FormulaC12H17BrFN3
Molecular Weight302.19 g/mol
Exact Mass301.06
IUPAC Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine
SMILESCN1CCC(CN)(Nc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H17BrFN3/c1-17-5-4-12(7-15,8-17)16-9-2-3-11(14)10(13)6-9/h2-3,6,16H,4-5,7-8,15H2,1H3
InChIKeyCPQMYXBBTPYEPJ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine (CID 113451952) is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine is CN1CCC(CN)(Nc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine?
The InChIKey is CPQMYXBBTPYEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3/c1-17-5-4-12(7-15,8-17)16-9-2-3-11(14)10(13)6-9/h2-3,6,16H,4-5,7-8,15H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine?
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine has a molecular weight of 302.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 113451952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).