N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine

C18H20Cl4N2 — CID 10111961

IUPACN,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine
SMILESClc1ccc(CNCCCCNCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C18H20Cl4N2/c19-15-5-3-13(9-17(15)21)11-23-7-1-2-8-24-12-14-4-6-16(20)18(22)10-14/h3-6,9-10,23-24H,1-2,7-8,11-12H2
InChIKeyUGGDWCZDSWVSRI-UHFFFAOYSA-N
MW406.18 g/mol
LogP5.96
Rot. Bonds9

About N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine

N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine (PubChem CID 10111961) has the molecular formula C18H20Cl4N2 and a molecular weight of 406.18 g/mol. Its IUPAC name is N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine
PubChem CID10111961
Molecular FormulaC18H20Cl4N2
Molecular Weight406.18 g/mol
Exact Mass404.04
IUPAC NameN,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine
SMILESClc1ccc(CNCCCCNCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C18H20Cl4N2/c19-15-5-3-13(9-17(15)21)11-23-7-1-2-8-24-12-14-4-6-16(20)18(22)10-14/h3-6,9-10,23-24H,1-2,7-8,11-12H2
InChIKeyUGGDWCZDSWVSRI-UHFFFAOYSA-N
XLogP5.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.18
LogP ≤ 55.96
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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine?
The IUPAC name of N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine (CID 10111961) is N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine is Clc1ccc(CNCCCCNCc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine?
The InChIKey is UGGDWCZDSWVSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl4N2/c19-15-5-3-13(9-17(15)21)11-23-7-1-2-8-24-12-14-4-6-16(20)18(22)10-14/h3-6,9-10,23-24H,1-2,7-8,11-12H2.
What are the key properties of N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine?
N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine has a molecular weight of 406.18 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 10111961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).