N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine

C12H18BrClN2O — CID 107998990

IUPACN'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H18BrClN2O/c1-17-7-6-15-4-5-16-9-10-2-3-12(14)11(13)8-10/h2-3,8,15-16H,4-7,9H2,1H3
InChIKeyVZKQIMNALZPEOA-UHFFFAOYSA-N
MW321.65 g/mol
LogP2.43
Rot. Bonds8

About N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine

N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine (PubChem CID 107998990) has the molecular formula C12H18BrClN2O and a molecular weight of 321.65 g/mol. Its IUPAC name is N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
PubChem CID107998990
Molecular FormulaC12H18BrClN2O
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC NameN'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H18BrClN2O/c1-17-7-6-15-4-5-16-9-10-2-3-12(14)11(13)8-10/h2-3,8,15-16H,4-7,9H2,1H3
InChIKeyVZKQIMNALZPEOA-UHFFFAOYSA-N
XLogP2.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 52.43
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-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 112555040
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115904861
N'-[(3-bromo-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 107951104
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
CID 55147198
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 83232246
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63062515
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
2-[2-[(3-bromo-4-chlorophenyl)methylamino]ethoxy]acetamide
CID 114162017
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 83235269

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The IUPAC name of N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine (CID 107998990) is N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine is COCCNCCNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The InChIKey is VZKQIMNALZPEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2O/c1-17-7-6-15-4-5-16-9-10-2-3-12(14)11(13)8-10/h2-3,8,15-16H,4-7,9H2,1H3.
What are the key properties of N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine has a molecular weight of 321.65 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine is sourced from PubChem (CID 107998990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).