3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine

C13H19BrFN3 — CID 113451959

IUPAC3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine
SMILESCC1CC(CN)(Nc2ccc(F)c(Br)c2)CN1C
InChIInChI=1S/C13H19BrFN3/c1-9-6-13(7-16,8-18(9)2)17-10-3-4-12(15)11(14)5-10/h3-5,9,17H,6-8,16H2,1-2H3
InChIKeyBICRPBWAFPTFHD-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.42
Rot. Bonds3

About 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine

3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine (PubChem CID 113451959) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine
PubChem CID113451959
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine
SMILESCC1CC(CN)(Nc2ccc(F)c(Br)c2)CN1C
InChIInChI=1S/C13H19BrFN3/c1-9-6-13(7-16,8-18(9)2)17-10-3-4-12(15)11(14)5-10/h3-5,9,17H,6-8,16H2,1-2H3
InChIKeyBICRPBWAFPTFHD-UHFFFAOYSA-N
XLogP2.42
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.42
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)-1,5-dimethylpyrrolidin-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine (CID 113451959) is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine is CC1CC(CN)(Nc2ccc(F)c(Br)c2)CN1C.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine?
The InChIKey is BICRPBWAFPTFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c1-9-6-13(7-16,8-18(9)2)17-10-3-4-12(15)11(14)5-10/h3-5,9,17H,6-8,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine?
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine has a molecular weight of 316.22 g/mol, XLogP of 2.42, 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)-1,5-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 113451959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).