N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine

C25H26N2O4 — CID 19369982

IUPACN,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
SMILESc1ccc(CN(CCNCc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H26N2O4/c1-2-4-19(5-3-1)15-27(16-21-7-9-23-25(13-21)31-18-29-23)11-10-26-14-20-6-8-22-24(12-20)30-17-28-22/h1-9,12-13,26H,10-11,14-18H2
InChIKeyFFRQQTONCXVRHM-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.94
Rot. Bonds9

About N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine

N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine (PubChem CID 19369982) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
PubChem CID19369982
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC NameN,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
SMILESc1ccc(CN(CCNCc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H26N2O4/c1-2-4-19(5-3-1)15-27(16-21-7-9-23-25(13-21)31-18-29-23)11-10-26-14-20-6-8-22-24(12-20)30-17-28-22/h1-9,12-13,26H,10-11,14-18H2
InChIKeyFFRQQTONCXVRHM-UHFFFAOYSA-N
XLogP3.94
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-N',N'-dibutylethane-1,2-diamine;N'-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-N,N-dibutyl-N'-[(4-pentylphenyl)methyl]ethane-1,2-diamine
CID 162010470
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine?
The IUPAC name of N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine (CID 19369982) is N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine?
The canonical SMILES for N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine is c1ccc(CN(CCNCc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine?
The InChIKey is FFRQQTONCXVRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-4-19(5-3-1)15-27(16-21-7-9-23-25(13-21)31-18-29-23)11-10-26-14-20-6-8-22-24(12-20)30-17-28-22/h1-9,12-13,26H,10-11,14-18H2.
What are the key properties of N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine?
N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine has a molecular weight of 418.49 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine is sourced from PubChem (CID 19369982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).