N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine

C28H44N2O4 — CID 45488607

IUPACN,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine
SMILESCOc1cc(C)c(CCNCCCCCCNCCc2cc(OC)c(OC)cc2C)cc1OC
InChIInChI=1S/C28H44N2O4/c1-21-17-25(31-3)27(33-5)19-23(21)11-15-29-13-9-7-8-10-14-30-16-12-24-20-28(34-6)26(32-4)18-22(24)2/h17-20,29-30H,7-16H2,1-6H3
InChIKeyVZKZDTYBZAZAAC-UHFFFAOYSA-N
MW472.67 g/mol
LogP4.86
Rot. Bonds17

About N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine

N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine (PubChem CID 45488607) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine
PubChem CID45488607
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC NameN,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine
SMILESCOc1cc(C)c(CCNCCCCCCNCCc2cc(OC)c(OC)cc2C)cc1OC
InChIInChI=1S/C28H44N2O4/c1-21-17-25(31-3)27(33-5)19-23(21)11-15-29-13-9-7-8-10-14-30-16-12-24-20-28(34-6)26(32-4)18-22(24)2/h17-20,29-30H,7-16H2,1-6H3
InChIKeyVZKZDTYBZAZAAC-UHFFFAOYSA-N
XLogP4.86
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine?
The IUPAC name of N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine (CID 45488607) is N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine?
The canonical SMILES for N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine is COc1cc(C)c(CCNCCCCCCNCCc2cc(OC)c(OC)cc2C)cc1OC.
What is the InChIKey of N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine?
The InChIKey is VZKZDTYBZAZAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-21-17-25(31-3)27(33-5)19-23(21)11-15-29-13-9-7-8-10-14-30-16-12-24-20-28(34-6)26(32-4)18-22(24)2/h17-20,29-30H,7-16H2,1-6H3.
What are the key properties of N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine?
N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine has a molecular weight of 472.67 g/mol, XLogP of 4.86, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(4,5-dimethoxy-2-methylphenyl)ethyl]hexane-1,6-diamine is sourced from PubChem (CID 45488607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).