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

C60H84N4O4 — CID 162010470

IUPACN-[[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
SMILESCCCCCc1ccc(CN(CCN(CCCC)CCCC)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1.CCCCN(CCCC)CCNCc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C36H50N2O2.C24H34N2O2/c1-4-7-10-11-30-12-14-31(15-13-30)27-38(25-24-37(22-8-5-2)23-9-6-3)28-32-16-18-33(19-17-32)34-20-21-35-36(26-34)40-29-39-35;1-3-5-14-26(15-6-4-2)16-13-25-18-20-7-9-21(10-8-20)22-11-12-23-24(17-22)28-19-27-23/h12-21,26H,4-11,22-25,27-29H2,1-3H3;7-12,17,25H,3-6,13-16,18-19H2,1-2H3
InChIKeyYTKDIVVBZPSVGS-UHFFFAOYSA-N
MW925.36 g/mol
LogP13.79
Rot. Bonds30

About 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

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 (PubChem CID 162010470) has the molecular formula C60H84N4O4 and a molecular weight of 925.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID162010470
Molecular FormulaC60H84N4O4
Molecular Weight925.36 g/mol
Exact Mass924.65
IUPAC NameN-[[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
SMILESCCCCCc1ccc(CN(CCN(CCCC)CCCC)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1.CCCCN(CCCC)CCNCc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C36H50N2O2.C24H34N2O2/c1-4-7-10-11-30-12-14-31(15-13-30)27-38(25-24-37(22-8-5-2)23-9-6-3)28-32-16-18-33(19-17-32)34-20-21-35-36(26-34)40-29-39-35;1-3-5-14-26(15-6-4-2)16-13-25-18-20-7-9-21(10-8-20)22-11-12-23-24(17-22)28-19-27-23/h12-21,26H,4-11,22-25,27-29H2,1-3H3;7-12,17,25H,3-6,13-16,18-19H2,1-2H3
InChIKeyYTKDIVVBZPSVGS-UHFFFAOYSA-N
XLogP13.79
TPSA58.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.36
LogP ≤ 513.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
CID 19369982
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine
CID 139652750
ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate
CID 142139800
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylpropyl)butan-1-amine
CID 140557778
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
1-[3-[4-(1,3-benzodioxol-5-yl)phenyl]propyl]-4-methylpiperazine
CID 170864258
4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide
CID 90681751
3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide
CID 109022757
[6-(4-pentylphenyl)-1,3-benzodioxol-5-yl]methanol
CID 158480798
N-[[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]methyl]butan-1-amine
CID 162060270
N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
CID 135305476

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1ccc(CN(CCN(CCCC)CCCC)Cc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1.CCCCN(CCCC)CCNCc1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 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?
The InChIKey is YTKDIVVBZPSVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O2.C24H34N2O2/c1-4-7-10-11-30-12-14-31(15-13-30)27-38(25-24-37(22-8-5-2)23-9-6-3)28-32-16-18-33(19-17-32)34-20-21-35-36(26-34)40-29-39-35;1-3-5-14-26(15-6-4-2)16-13-25-18-20-7-9-21(10-8-20)22-11-12-23-24(17-22)28-19-27-23/h12-21,26H,4-11,22-25,27-29H2,1-3H3;7-12,17,25H,3-6,13-16,18-19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 925.36 g/mol, XLogP of 13.79, 30 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162010470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).