N,N'-dibenzylhexane-1,6-diamine;dihydrobromide

C20H30Br2N2 — CID 131880779

IUPACN,N'-dibenzylhexane-1,6-diamine;dihydrobromide
SMILESBr.Br.c1ccc(CNCCCCCCNCc2ccccc2)cc1
InChIInChI=1S/C20H28N2.2BrH/c1(9-15-21-17-19-11-5-3-6-12-19)2-10-16-22-18-20-13-7-4-8-14-20;;/h3-8,11-14,21-22H,1-2,9-10,15-18H2;2*1H
InChIKeyQJLCBCBFZITXTK-UHFFFAOYSA-N
MW458.28 g/mol
LogP5.28
Rot. Bonds11

About N,N'-dibenzylhexane-1,6-diamine;dihydrobromide

N,N'-dibenzylhexane-1,6-diamine;dihydrobromide (PubChem CID 131880779) has the molecular formula C20H30Br2N2 and a molecular weight of 458.28 g/mol. Its IUPAC name is N,N'-dibenzylhexane-1,6-diamine;dihydrobromide.

Molecular Properties

Compound NameN,N'-dibenzylhexane-1,6-diamine;dihydrobromide
PubChem CID131880779
Molecular FormulaC20H30Br2N2
Molecular Weight458.28 g/mol
Exact Mass456.08
IUPAC NameN,N'-dibenzylhexane-1,6-diamine;dihydrobromide
SMILESBr.Br.c1ccc(CNCCCCCCNCc2ccccc2)cc1
InChIInChI=1S/C20H28N2.2BrH/c1(9-15-21-17-19-11-5-3-6-12-19)2-10-16-22-18-20-13-7-4-8-14-20;;/h3-8,11-14,21-22H,1-2,9-10,15-18H2;2*1H
InChIKeyQJLCBCBFZITXTK-UHFFFAOYSA-N
XLogP5.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.28
LogP ≤ 55.28
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

N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635
N'-benzylheptane-1,7-diamine
CID 61150072
N-benzyl-12-chlorododecan-1-amine
CID 175007443
N'-benzyldodecane-1,12-diamine
CID 10589617
N-benzyl-5-silylpentan-1-amine
CID 123625500
N-(2-aminoethyl)-N'-[2-(benzylamino)ethyl]octane-1,8-diamine
CID 67649302
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
N'-benzyl-N-(3-silylpropyl)tridecane-1,13-diamine
CID 164972132
4-(benzylamino)butane-1-selenol
CID 175343698
N-benzyl-20-(2-silylhydrazinyl)icosan-1-amine
CID 123194590

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzylhexane-1,6-diamine;dihydrobromide?
The IUPAC name of N,N'-dibenzylhexane-1,6-diamine;dihydrobromide (CID 131880779) is N,N'-dibenzylhexane-1,6-diamine;dihydrobromide.
What is the SMILES notation for N,N'-dibenzylhexane-1,6-diamine;dihydrobromide?
The canonical SMILES for N,N'-dibenzylhexane-1,6-diamine;dihydrobromide is Br.Br.c1ccc(CNCCCCCCNCc2ccccc2)cc1.
What is the InChIKey of N,N'-dibenzylhexane-1,6-diamine;dihydrobromide?
The InChIKey is QJLCBCBFZITXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2.2BrH/c1(9-15-21-17-19-11-5-3-6-12-19)2-10-16-22-18-20-13-7-4-8-14-20;;/h3-8,11-14,21-22H,1-2,9-10,15-18H2;2*1H.
What are the key properties of N,N'-dibenzylhexane-1,6-diamine;dihydrobromide?
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide has a molecular weight of 458.28 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzylhexane-1,6-diamine;dihydrobromide is sourced from PubChem (CID 131880779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).