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

C12H18BrClN2O — CID 107987659

IUPACN'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNCc1ccc(Cl)cc1Br
InChIInChI=1S/C12H18BrClN2O/c1-17-7-6-15-4-5-16-9-10-2-3-11(14)8-12(10)13/h2-3,8,15-16H,4-7,9H2,1H3
InChIKeyVVSNEMGTVFKIIT-UHFFFAOYSA-N
MW321.65 g/mol
LogP2.43
Rot. Bonds8

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

N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine (PubChem CID 107987659) has the molecular formula C12H18BrClN2O and a molecular weight of 321.65 g/mol. Its IUPAC name is N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
PubChem CID107987659
Molecular FormulaC12H18BrClN2O
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC NameN'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNCc1ccc(Cl)cc1Br
InChIInChI=1S/C12H18BrClN2O/c1-17-7-6-15-4-5-16-9-10-2-3-11(14)8-12(10)13/h2-3,8,15-16H,4-7,9H2,1H3
InChIKeyVVSNEMGTVFKIIT-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-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N'-[(2,4-dibromophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107938729
2-[2-[(2-bromo-4-chlorophenyl)methylamino]ethoxy]ethanol
CID 81496345
N-[(2-bromo-4-chlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81495683
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115742344
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol
CID 97357963
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
N-[[4-bromo-2-(4-chlorophenoxy)phenyl]methyl]-2-methoxyethanamine
CID 63552735

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The IUPAC name of N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine (CID 107987659) is N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine is COCCNCCNCc1ccc(Cl)cc1Br.
What is the InChIKey of N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The InChIKey is VVSNEMGTVFKIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2O/c1-17-7-6-15-4-5-16-9-10-2-3-11(14)8-12(10)13/h2-3,8,15-16H,4-7,9H2,1H3.
What are the key properties of N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
N'-[(2-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'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine is sourced from PubChem (CID 107987659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).