N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride

C15H27Cl3N2 — CID 14086599

IUPACN'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride
SMILESCl.Cl.ClCCNCCCCCCNCc1ccccc1
InChIInChI=1S/C15H25ClN2.2ClH/c16-10-13-17-11-6-1-2-7-12-18-14-15-8-4-3-5-9-15;;/h3-5,8-9,17-18H,1-2,6-7,10-14H2;2*1H
InChIKeyXOLYQMFEQOVFSL-UHFFFAOYSA-N
MW341.75 g/mol
LogP4.01
Rot. Bonds11

About N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride

N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride (PubChem CID 14086599) has the molecular formula C15H27Cl3N2 and a molecular weight of 341.75 g/mol. Its IUPAC name is N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride
PubChem CID14086599
Molecular FormulaC15H27Cl3N2
Molecular Weight341.75 g/mol
Exact Mass340.12
IUPAC NameN'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride
SMILESCl.Cl.ClCCNCCCCCCNCc1ccccc1
InChIInChI=1S/C15H25ClN2.2ClH/c16-10-13-17-11-6-1-2-7-12-18-14-15-8-4-3-5-9-15;;/h3-5,8-9,17-18H,1-2,6-7,10-14H2;2*1H
InChIKeyXOLYQMFEQOVFSL-UHFFFAOYSA-N
XLogP4.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N-benzyl-12-chlorododecan-1-amine
CID 175007443
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N-(2-chloroethyl)-3-phenylpropan-1-amine;hydrochloride
CID 141396605
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
CID 67649302
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
N'-benzyl-N-(3-silylpropyl)tridecane-1,13-diamine
CID 164972132
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635
CID 90351733
CID 90351733
N'-benzylheptane-1,7-diamine
CID 61150072
N'-benzyldodecane-1,12-diamine
CID 10589617

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride?
The IUPAC name of N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride (CID 14086599) is N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride.
What is the SMILES notation for N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride?
The canonical SMILES for N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride is Cl.Cl.ClCCNCCCCCCNCc1ccccc1.
What is the InChIKey of N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride?
The InChIKey is XOLYQMFEQOVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2.2ClH/c16-10-13-17-11-6-1-2-7-12-18-14-15-8-4-3-5-9-15;;/h3-5,8-9,17-18H,1-2,6-7,10-14H2;2*1H.
What are the key properties of N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride?
N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride has a molecular weight of 341.75 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-(2-chloroethyl)hexane-1,6-diamine;dihydrochloride is sourced from PubChem (CID 14086599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).