N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride

C22H30Cl6N2 — CID 45259636

IUPACN,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride
SMILESCCCCNC(c1ccc(Cl)c(Cl)c1)C(NCCCC)c1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/C22H28Cl4N2.2ClH/c1-3-5-11-27-21(15-7-9-17(23)19(25)13-15)22(28-12-6-4-2)16-8-10-18(24)20(26)14-16;;/h7-10,13-14,21-22,27-28H,3-6,11-12H2,1-2H3;2*1H
InChIKeyIVOKNWVMMDYYSB-UHFFFAOYSA-N
MW535.21 g/mol
LogP8.71
Rot. Bonds11

About N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride

N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride (PubChem CID 45259636) has the molecular formula C22H30Cl6N2 and a molecular weight of 535.21 g/mol. Its IUPAC name is N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride
PubChem CID45259636
Molecular FormulaC22H30Cl6N2
Molecular Weight535.21 g/mol
Exact Mass532.05
IUPAC NameN,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride
SMILESCCCCNC(c1ccc(Cl)c(Cl)c1)C(NCCCC)c1ccc(Cl)c(Cl)c1.Cl.Cl
InChIInChI=1S/C22H28Cl4N2.2ClH/c1-3-5-11-27-21(15-7-9-17(23)19(25)13-15)22(28-12-6-4-2)16-8-10-18(24)20(26)14-16;;/h7-10,13-14,21-22,27-28H,3-6,11-12H2,1-2H3;2*1H
InChIKeyIVOKNWVMMDYYSB-UHFFFAOYSA-N
XLogP8.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.21
LogP ≤ 58.71
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

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Frequently Asked Questions

What is the IUPAC name of N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride (CID 45259636) is N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride is CCCCNC(c1ccc(Cl)c(Cl)c1)C(NCCCC)c1ccc(Cl)c(Cl)c1.Cl.Cl.
What is the InChIKey of N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride?
The InChIKey is IVOKNWVMMDYYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl4N2.2ClH/c1-3-5-11-27-21(15-7-9-17(23)19(25)13-15)22(28-12-6-4-2)16-8-10-18(24)20(26)14-16;;/h7-10,13-14,21-22,27-28H,3-6,11-12H2,1-2H3;2*1H.
What are the key properties of N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride?
N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride has a molecular weight of 535.21 g/mol, XLogP of 8.71, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibutyl-1,2-bis(3,4-dichlorophenyl)ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 45259636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).