N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine

C12H18BrFN2O — CID 113405507

IUPACN'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNCc1cccc(F)c1Br
InChIInChI=1S/C12H18BrFN2O/c1-17-8-7-15-5-6-16-9-10-3-2-4-11(14)12(10)13/h2-4,15-16H,5-9H2,1H3
InChIKeyJYOHCTUWBKGKJR-UHFFFAOYSA-N
MW305.19 g/mol
LogP1.91
Rot. Bonds8

About N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine

N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine (PubChem CID 113405507) has the molecular formula C12H18BrFN2O and a molecular weight of 305.19 g/mol. Its IUPAC name is N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
PubChem CID113405507
Molecular FormulaC12H18BrFN2O
Molecular Weight305.19 g/mol
Exact Mass304.06
IUPAC NameN'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNCc1cccc(F)c1Br
InChIInChI=1S/C12H18BrFN2O/c1-17-8-7-15-5-6-16-9-10-3-2-4-11(14)12(10)13/h2-4,15-16H,5-9H2,1H3
InChIKeyJYOHCTUWBKGKJR-UHFFFAOYSA-N
XLogP1.91
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294446
N'-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410575
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 114019833
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 114127458
1-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106255103
2-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 114210580
N-[(2-butan-2-yloxy-3-fluorophenyl)methyl]-2-methoxyethanamine
CID 112610843
N'-[(2,3-dimethylphenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405496
N-[[2-(2,3-difluorophenoxy)phenyl]methyl]-2-methoxyethanamine
CID 63070603
2-(2,3-difluorophenyl)-N-[2-(2-methoxyethylamino)ethyl]acetamide
CID 82994529
N-[(2,3-difluorophenyl)methyl]-3-methoxypropan-1-amine
CID 43234451

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The IUPAC name of N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine (CID 113405507) is N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine is COCCNCCNCc1cccc(F)c1Br.
What is the InChIKey of N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The InChIKey is JYOHCTUWBKGKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2O/c1-17-8-7-15-5-6-16-9-10-3-2-4-11(14)12(10)13/h2-4,15-16H,5-9H2,1H3.
What are the key properties of N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine has a molecular weight of 305.19 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine is sourced from PubChem (CID 113405507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).