N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine

C24H32N2O6 — CID 53484107

IUPACN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine
SMILESCOc1cc(CNCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
InChIInChI=1S/C24H32N2O6/c1-27-19-9-17(11-21-23(19)31-15-29-21)13-25-7-5-3-4-6-8-26-14-18-10-20(28-2)24-22(12-18)30-16-32-24/h9-12,25-26H,3-8,13-16H2,1-2H3
InChIKeyTZMDWCJQVQRVMY-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.60
Rot. Bonds13

About N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine

N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine (PubChem CID 53484107) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine
PubChem CID53484107
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC NameN,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine
SMILESCOc1cc(CNCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2
InChIInChI=1S/C24H32N2O6/c1-27-19-9-17(11-21-23(19)31-15-29-21)13-25-7-5-3-4-6-8-26-14-18-10-20(28-2)24-22(12-18)30-16-32-24/h9-12,25-26H,3-8,13-16H2,1-2H3
InChIKeyTZMDWCJQVQRVMY-UHFFFAOYSA-N
XLogP3.60
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine?
The IUPAC name of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine (CID 53484107) is N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine?
The canonical SMILES for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine is COc1cc(CNCCCCCCNCc2cc(OC)c3c(c2)OCO3)cc2c1OCO2.
What is the InChIKey of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine?
The InChIKey is TZMDWCJQVQRVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-27-19-9-17(11-21-23(19)31-15-29-21)13-25-7-5-3-4-6-8-26-14-18-10-20(28-2)24-22(12-18)30-16-32-24/h9-12,25-26H,3-8,13-16H2,1-2H3.
What are the key properties of N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine?
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine has a molecular weight of 444.53 g/mol, XLogP of 3.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 53484107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).