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

C13H20BrClN2 — CID 83235269

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H20BrClN2/c1-3-17(4-2)8-7-16-10-11-5-6-13(15)12(14)9-11/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyOQXVSASDLNKPCK-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.53
Rot. Bonds7

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

N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 83235269) has the molecular formula C13H20BrClN2 and a molecular weight of 319.67 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID83235269
Molecular FormulaC13H20BrClN2
Molecular Weight319.67 g/mol
Exact Mass318.05
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H20BrClN2/c1-3-17(4-2)8-7-16-10-11-5-6-13(15)12(14)9-11/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyOQXVSASDLNKPCK-UHFFFAOYSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294365
N-[(3-bromo-5-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107938733
N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107972005
N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215323
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
CID 135305476
2-chloro-4-[[2-[ethyl(propyl)amino]ethylamino]methyl]phenol
CID 113247970
3-bromo-4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106545043
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241414
1-(3-bromo-4-chlorophenyl)-N-methylmethanamine
CID 75355471
N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17331877

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine (CID 83235269) is N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is OQXVSASDLNKPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2/c1-3-17(4-2)8-7-16-10-11-5-6-13(15)12(14)9-11/h5-6,9,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 319.67 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 83235269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).