N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride

C21H27Cl5N2 — CID 44532051

IUPACN,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride
SMILESCl.Clc1ccc(CNCCCCCCCNCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C21H26Cl4N2.ClH/c22-18-8-6-16(12-20(18)24)14-26-10-4-2-1-3-5-11-27-15-17-7-9-19(23)21(25)13-17;/h6-9,12-13,26-27H,1-5,10-11,14-15H2;1H
InChIKeyVWKCDCYYIIKFIM-UHFFFAOYSA-N
MW484.73 g/mol
LogP7.55
Rot. Bonds12

About N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride

N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride (PubChem CID 44532051) has the molecular formula C21H27Cl5N2 and a molecular weight of 484.73 g/mol. Its IUPAC name is N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride
PubChem CID44532051
Molecular FormulaC21H27Cl5N2
Molecular Weight484.73 g/mol
Exact Mass482.06
IUPAC NameN,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride
SMILESCl.Clc1ccc(CNCCCCCCCNCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C21H26Cl4N2.ClH/c22-18-8-6-16(12-20(18)24)14-26-10-4-2-1-3-5-11-27-15-17-7-9-19(23)21(25)13-17;/h6-9,12-13,26-27H,1-5,10-11,14-15H2;1H
InChIKeyVWKCDCYYIIKFIM-UHFFFAOYSA-N
XLogP7.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 57.55
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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Lauryldimethyl-3,4-dichlorobenzylammonium chloride
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N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)--hydrogen chloride (1/2)
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1-(2-(3,4-Dichlorophenyl)ethyl)piperazine
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4-Chloro-N-pentylbenzenemethanamine
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N,N'-(Cyclohexane-1,4-diylbis(methylene))bis(1-(2-chlorophenyl)methanamine)
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1-Benzyl-4-(3,4-dichlorobenzyl)piperazine
CID 764022
[2-(3,4-Dichloro-phenyl)-ethyl]-(2-pyrrolidin-1-yl-cyclohexyl)-amine
CID 9905985
1-(3,4-Dichlorobenzyl)azepane
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CID 4719898

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride?
The IUPAC name of N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride (CID 44532051) is N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride is Cl.Clc1ccc(CNCCCCCCCNCc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride?
The InChIKey is VWKCDCYYIIKFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl4N2.ClH/c22-18-8-6-16(12-20(18)24)14-26-10-4-2-1-3-5-11-27-15-17-7-9-19(23)21(25)13-17;/h6-9,12-13,26-27H,1-5,10-11,14-15H2;1H.
What are the key properties of N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride?
N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride has a molecular weight of 484.73 g/mol, XLogP of 7.55, 12 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]heptane-1,7-diamine;hydrochloride is sourced from PubChem (CID 44532051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).