N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine

C13H20BrFN2O — CID 54989593

IUPACN'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCNCCN(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H20BrFN2O/c1-17(7-5-16-6-8-18-2)10-11-3-4-12(14)9-13(11)15/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyUHKLWRJAMUABFN-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.26
Rot. Bonds8

About N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine

N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 54989593) has the molecular formula C13H20BrFN2O and a molecular weight of 319.22 g/mol. Its IUPAC name is N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID54989593
Molecular FormulaC13H20BrFN2O
Molecular Weight319.22 g/mol
Exact Mass318.07
IUPAC NameN'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCNCCN(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H20BrFN2O/c1-17(7-5-16-6-8-18-2)10-11-3-4-12(14)9-13(11)15/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyUHKLWRJAMUABFN-UHFFFAOYSA-N
XLogP2.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.26
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-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-N-methylethanamine
CID 63386609
methyl 2-[(4-bromo-2-fluorophenyl)methyl-methylamino]acetate
CID 60670448
N'-[(2-bromo-3-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 107982204
N-[2-(4-bromo-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 62598740
N'-[(3-bromo-5-methylphenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 104851463
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
N'-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 55070478
N-(2-methoxyethyl)-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 62576056
N'-[(2,4-dibromophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107938729
N-[(4-bromo-2-fluorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine
CID 79038374
N-(2-methoxyethyl)-N'-methyl-N'-[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 55085307
2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 51239949

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 54989593) is N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCNCCN(C)Cc1ccc(Br)cc1F.
What is the InChIKey of N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is UHKLWRJAMUABFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O/c1-17(7-5-16-6-8-18-2)10-11-3-4-12(14)9-13(11)15/h3-4,9,16H,5-8,10H2,1-2H3.
What are the key properties of N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 319.22 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 54989593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).