N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid

C13H18Cl2N2O4 — CID 163327159

IUPACN-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid
SMILESCN(C)CCNCc1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H16Cl2N2.C2H2O4/c1-15(2)6-5-14-8-9-3-4-10(12)11(13)7-9;3-1(4)2(5)6/h3-4,7,14H,5-6,8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQYICDLGELULFCC-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.80
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid

N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid (PubChem CID 163327159) has the molecular formula C13H18Cl2N2O4 and a molecular weight of 337.20 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid
PubChem CID163327159
Molecular FormulaC13H18Cl2N2O4
Molecular Weight337.20 g/mol
Exact Mass336.06
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid
SMILESCN(C)CCNCc1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C11H16Cl2N2.C2H2O4/c1-15(2)6-5-14-8-9-3-4-10(12)11(13)7-9;3-1(4)2(5)6/h3-4,7,14H,5-6,8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQYICDLGELULFCC-UHFFFAOYSA-N
XLogP1.80
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17294130
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',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
CID 135305476
4-[[2-(dimethylamino)ethylamino]methyl]benzene-1,2-diol
CID 4663866
2-[(3,4-dichlorophenyl)methylamino]-N-ethyl-N-methylacetamide
CID 104923577
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]ethanol
CID 17214269
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667
1-[(3,4-dichlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17293833

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid (CID 163327159) is N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid is CN(C)CCNCc1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid?
The InChIKey is QYICDLGELULFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2.C2H2O4/c1-15(2)6-5-14-8-9-3-4-10(12)11(13)7-9;3-1(4)2(5)6/h3-4,7,14H,5-6,8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid?
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid has a molecular weight of 337.20 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 163327159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).