N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine

C13H17BrF2N2O — CID 61462307

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine
SMILESCN1CCC(NCc2cc(Br)ccc2OC(F)F)C1
InChIInChI=1S/C13H17BrF2N2O/c1-18-5-4-11(8-18)17-7-9-6-10(14)2-3-12(9)19-13(15)16/h2-3,6,11,13,17H,4-5,7-8H2,1H3
InChIKeySXMNLKKJJXXXHY-UHFFFAOYSA-N
MW335.19 g/mol
LogP2.84
Rot. Bonds5

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine (PubChem CID 61462307) has the molecular formula C13H17BrF2N2O and a molecular weight of 335.19 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine
PubChem CID61462307
Molecular FormulaC13H17BrF2N2O
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine
SMILESCN1CCC(NCc2cc(Br)ccc2OC(F)F)C1
InChIInChI=1S/C13H17BrF2N2O/c1-18-5-4-11(8-18)17-7-9-6-10(14)2-3-12(9)19-13(15)16/h2-3,6,11,13,17H,4-5,7-8H2,1H3
InChIKeySXMNLKKJJXXXHY-UHFFFAOYSA-N
XLogP2.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpiperidin-4-amine
CID 43223597
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763481
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine
CID 103917713
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
N-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethylpiperidin-4-amine
CID 115615486
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 43221984
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-cyclopentyloxymethanamine
CID 83229348
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070645
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine (CID 61462307) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine is CN1CCC(NCc2cc(Br)ccc2OC(F)F)C1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine?
The InChIKey is SXMNLKKJJXXXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2O/c1-18-5-4-11(8-18)17-7-9-6-10(14)2-3-12(9)19-13(15)16/h2-3,6,11,13,17H,4-5,7-8H2,1H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine has a molecular weight of 335.19 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 61462307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).