1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine

C12H18Cl2N2 — CID 116949498

IUPAC1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine
SMILESCNCCCC(NC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H18Cl2N2/c1-15-7-3-4-12(16-2)9-5-6-10(13)11(14)8-9/h5-6,8,12,15-16H,3-4,7H2,1-2H3
InChIKeyZLRJXCVIBBNUMZ-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.25
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine

1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine (PubChem CID 116949498) has the molecular formula C12H18Cl2N2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine
PubChem CID116949498
Molecular FormulaC12H18Cl2N2
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine
SMILESCNCCCC(NC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H18Cl2N2/c1-15-7-3-4-12(16-2)9-5-6-10(13)11(14)8-9/h5-6,8,12,15-16H,3-4,7H2,1-2H3
InChIKeyZLRJXCVIBBNUMZ-UHFFFAOYSA-N
XLogP3.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.25
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

1-(3,4-dichlorophenyl)-N-methylhex-5-en-1-amine
CID 81491489
3-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 64814917
1-(3,4-dichlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947987
1-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 43486460
1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine
CID 104807089
1-(3,4-dichlorophenyl)-N,3-dimethylbutan-1-amine
CID 43486511
1-(4-chloro-3-methylphenyl)-N-methylpentan-1-amine
CID 115832927
2-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 43486451
N,N'-dimethyl-1-(1-methylbenzimidazol-5-yl)butane-1,4-diamine
CID 116949485
1-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948562
1-(3-chloro-4-methylphenyl)-N,4-dimethylpentan-1-amine
CID 115834684
1-(3,4-dichlorophenyl)-N,3-dimethylpentan-1-amine
CID 81492431

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine (CID 116949498) is 1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine is CNCCCC(NC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine?
The InChIKey is ZLRJXCVIBBNUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2/c1-15-7-3-4-12(16-2)9-5-6-10(13)11(14)8-9/h5-6,8,12,15-16H,3-4,7H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine?
1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine has a molecular weight of 261.20 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 116949498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).