N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine

C13H20Br2N2 — CID 107972005

IUPACN-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1cc(Br)cc(Br)c1
InChIInChI=1S/C13H20Br2N2/c1-3-17(4-2)6-5-16-10-11-7-12(14)9-13(15)8-11/h7-9,16H,3-6,10H2,1-2H3
InChIKeyJGABPJMVFQLOKX-UHFFFAOYSA-N
MW364.13 g/mol
LogP3.64
Rot. Bonds7

About N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine

N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 107972005) has the molecular formula C13H20Br2N2 and a molecular weight of 364.13 g/mol. Its IUPAC name is N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID107972005
Molecular FormulaC13H20Br2N2
Molecular Weight364.13 g/mol
Exact Mass362.00
IUPAC NameN-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1cc(Br)cc(Br)c1
InChIInChI=1S/C13H20Br2N2/c1-3-17(4-2)6-5-16-10-11-7-12(14)9-13(15)8-11/h7-9,16H,3-6,10H2,1-2H3
InChIKeyJGABPJMVFQLOKX-UHFFFAOYSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 53.64
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-bromo-5-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107938733
N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 104856993
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 83235269
N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215009
N',N'-diethyl-N-(2,4,6-tribromophenyl)ethane-1,2-diamine
CID 28992090
N',N'-diethyl-N-[(5-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 114820520
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17159636
N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294526
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294365
N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 29241424
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 107332770

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine (CID 107972005) is N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1cc(Br)cc(Br)c1.
What is the InChIKey of N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is JGABPJMVFQLOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Br2N2/c1-3-17(4-2)6-5-16-10-11-7-12(14)9-13(15)8-11/h7-9,16H,3-6,10H2,1-2H3.
What are the key properties of N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 364.13 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 107972005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).