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

C14H21BrF2N2O2 — CID 62844304

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C14H21BrF2N2O2/c1-19(7-8-20-2)6-5-18-10-11-9-12(15)3-4-13(11)21-14(16)17/h3-4,9,14,18H,5-8,10H2,1-2H3
InChIKeyDTJKZERYXSVEJA-UHFFFAOYSA-N
MW367.23 g/mol
LogP2.72
Rot. Bonds10

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

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 62844304) has the molecular formula C14H21BrF2N2O2 and a molecular weight of 367.23 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID62844304
Molecular FormulaC14H21BrF2N2O2
Molecular Weight367.23 g/mol
Exact Mass366.08
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C14H21BrF2N2O2/c1-19(7-8-20-2)6-5-18-10-11-9-12(15)3-4-13(11)21-14(16)17/h3-4,9,14,18H,5-8,10H2,1-2H3
InChIKeyDTJKZERYXSVEJA-UHFFFAOYSA-N
XLogP2.72
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyethanamine
CID 43220291
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220482
N-[(5-bromo-2-propoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843787
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methoxypentan-1-amine
CID 103631883
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952831
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
CID 82715327
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methoxypropan-2-amine
CID 43220853
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43220886
N-[(5-bromo-2-butan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 63057016
N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63062845
5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
CID 119115180
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 43221984

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 62844304) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCN(C)CCNCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is DTJKZERYXSVEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF2N2O2/c1-19(7-8-20-2)6-5-18-10-11-9-12(15)3-4-13(11)21-14(16)17/h3-4,9,14,18H,5-8,10H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 367.23 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62844304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).