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

C13H20BrClN2O — CID 103581662

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H20BrClN2O/c1-17(7-8-18-2)6-5-16-10-11-3-4-12(14)13(15)9-11/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyLPIUCSHLWMCTSM-UHFFFAOYSA-N
MW335.67 g/mol
LogP2.77
Rot. Bonds8

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

N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 103581662) has the molecular formula C13H20BrClN2O and a molecular weight of 335.67 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID103581662
Molecular FormulaC13H20BrClN2O
Molecular Weight335.67 g/mol
Exact Mass334.04
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H20BrClN2O/c1-17(7-8-18-2)6-5-16-10-11-3-4-12(14)13(15)9-11/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyLPIUCSHLWMCTSM-UHFFFAOYSA-N
XLogP2.77
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 52.77
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-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844461
N'-(2-methoxyethyl)-N'-methyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 62843413
N-[(4-iodophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 65479419
N'-(2-methoxyethyl)-N'-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62844290
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335652
N-[(4-butoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843608
3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843600
N-[(4-bromo-3-chlorophenyl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 103581569
N'-(2-methoxyethyl)-N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 62845370

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 103581662) is N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCN(C)CCNCc1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is LPIUCSHLWMCTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2O/c1-17(7-8-18-2)6-5-16-10-11-3-4-12(14)13(15)9-11/h3-4,9,16H,5-8,10H2,1-2H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 335.67 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 103581662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).