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

C12H20Cl4N2 — CID 17215667

IUPACN'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNCc1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/C12H18Cl2N2.2ClH/c1-2-15-6-3-7-16-9-10-4-5-11(13)12(14)8-10;;/h4-5,8,15-16H,2-3,6-7,9H2,1H3;2*1H
InChIKeyOXSFAIRAGILOKP-UHFFFAOYSA-N
MW334.12 g/mol
LogP3.93
Rot. Bonds7

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

N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215667) has the molecular formula C12H20Cl4N2 and a molecular weight of 334.12 g/mol. Its IUPAC name is N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215667
Molecular FormulaC12H20Cl4N2
Molecular Weight334.12 g/mol
Exact Mass332.04
IUPAC NameN'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNCc1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/C12H18Cl2N2.2ClH/c1-2-15-6-3-7-16-9-10-4-5-11(13)12(14)8-10;;/h4-5,8,15-16H,2-3,6-7,9H2,1H3;2*1H
InChIKeyOXSFAIRAGILOKP-UHFFFAOYSA-N
XLogP3.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 53.93
H-Bond Donors ≤ 52
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'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17294130
2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]ethanol
CID 17214269
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215378
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
6-chloro-N-[(3,4-dichlorophenyl)methyl]hexan-1-amine
CID 107845960
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294365
2-(3,4-dichlorophenyl)-N-[3-(ethylamino)propyl]acetamide
CID 55146750
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069
N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
CID 135305476

Frequently Asked Questions

What is the IUPAC name of N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (CID 17215667) is N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is CCNCCCNCc1ccc(Cl)c(Cl)c1.Cl.Cl.
What is the InChIKey of N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is OXSFAIRAGILOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2.2ClH/c1-2-15-6-3-7-16-9-10-4-5-11(13)12(14)8-10;;/h4-5,8,15-16H,2-3,6-7,9H2,1H3;2*1H.
What are the key properties of N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 334.12 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).