N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine

C14H19BrF2N2O — CID 43221984

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
SMILESFC(F)Oc1ccc(Br)cc1CNCCN1CCCC1
InChIInChI=1S/C14H19BrF2N2O/c15-12-3-4-13(20-14(16)17)11(9-12)10-18-5-8-19-6-1-2-7-19/h3-4,9,14,18H,1-2,5-8,10H2
InChIKeyWZXWFJZMNLBEJU-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.24
Rot. Bonds7

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 43221984) has the molecular formula C14H19BrF2N2O and a molecular weight of 349.22 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID43221984
Molecular FormulaC14H19BrF2N2O
Molecular Weight349.22 g/mol
Exact Mass348.06
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
SMILESFC(F)Oc1ccc(Br)cc1CNCCN1CCCC1
InChIInChI=1S/C14H19BrF2N2O/c15-12-3-4-13(20-14(16)17)11(9-12)10-18-5-8-19-6-1-2-7-19/h3-4,9,14,18H,1-2,5-8,10H2
InChIKeyWZXWFJZMNLBEJU-UHFFFAOYSA-N
XLogP3.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 113406182
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220482
5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
CID 119115180
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methoxypentan-1-amine
CID 103631883
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 112699271
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952831
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpiperidin-4-amine
CID 43223597
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-bromophenyl)methanamine
CID 61401345
N-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 60883674

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine (CID 43221984) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine is FC(F)Oc1ccc(Br)cc1CNCCN1CCCC1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is WZXWFJZMNLBEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF2N2O/c15-12-3-4-13(20-14(16)17)11(9-12)10-18-5-8-19-6-1-2-7-19/h3-4,9,14,18H,1-2,5-8,10H2.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 349.22 g/mol, XLogP of 3.24, 7 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]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 43221984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).