N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride

C13H22Cl4N2 — CID 17294365

IUPACN-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/C13H20Cl2N2.2ClH/c1-3-17(4-2)8-7-16-10-11-5-6-12(14)13(15)9-11;;/h5-6,9,16H,3-4,7-8,10H2,1-2H3;2*1H
InChIKeyNLESORULLXHSHW-UHFFFAOYSA-N
MW348.15 g/mol
LogP4.27
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride

N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (PubChem CID 17294365) has the molecular formula C13H22Cl4N2 and a molecular weight of 348.15 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
PubChem CID17294365
Molecular FormulaC13H22Cl4N2
Molecular Weight348.15 g/mol
Exact Mass346.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/C13H20Cl2N2.2ClH/c1-3-17(4-2)8-7-16-10-11-5-6-12(14)13(15)9-11;;/h5-6,9,16H,3-4,7-8,10H2,1-2H3;2*1H
InChIKeyNLESORULLXHSHW-UHFFFAOYSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 54.27
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',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
CID 135305476
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 83235269
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337
2-chloro-4-[[2-[ethyl(propyl)amino]ethylamino]methyl]phenol
CID 113247970
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17294130
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17159636
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667
N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17331877
N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294526
N'-[(3,4-dichlorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2058180
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid
CID 163327159

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (CID 17294365) is N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is CCN(CC)CCNCc1ccc(Cl)c(Cl)c1.Cl.Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The InChIKey is NLESORULLXHSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2.2ClH/c1-3-17(4-2)8-7-16-10-11-5-6-12(14)13(15)9-11;;/h5-6,9,16H,3-4,7-8,10H2,1-2H3;2*1H.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride has a molecular weight of 348.15 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17294365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).