N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

C13H19BrF2N2O — CID 43220482

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H19BrF2N2O/c1-18(2)7-3-6-17-9-10-8-11(14)4-5-12(10)19-13(15)16/h4-5,8,13,17H,3,6-7,9H2,1-2H3
InChIKeyMCEMVLXUQQATAT-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.09
Rot. Bonds8

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 43220482) has the molecular formula C13H19BrF2N2O and a molecular weight of 337.21 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID43220482
Molecular FormulaC13H19BrF2N2O
Molecular Weight337.21 g/mol
Exact Mass336.06
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H19BrF2N2O/c1-18(2)7-3-6-17-9-10-8-11(14)4-5-12(10)19-13(15)16/h4-5,8,13,17H,3,6-7,9H2,1-2H3
InChIKeyMCEMVLXUQQATAT-UHFFFAOYSA-N
XLogP3.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.09
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-(difluoromethoxy)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952831
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methoxypentan-1-amine
CID 103631883
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844304
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
CID 119115180
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43220886
2-[[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methylamino]ethanol
CID 39317876
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 43221984
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
3-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]-N-propylpropanamide
CID 61060548
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-bromophenyl)methanamine
CID 61401345
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]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 43220482) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is MCEMVLXUQQATAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF2N2O/c1-18(2)7-3-6-17-9-10-8-11(14)4-5-12(10)19-13(15)16/h4-5,8,13,17H,3,6-7,9H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 337.21 g/mol, XLogP of 3.09, 8 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]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 43220482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).