N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine

C27H40Cl2N2O2 — CID 17214534

IUPACN',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C27H40Cl2N2O2/c1-4-7-15-31(16-8-5-2)17-9-14-30-20-22-10-13-26(27(18-22)32-6-3)33-21-23-11-12-24(28)19-25(23)29/h10-13,18-19,30H,4-9,14-17,20-21H2,1-3H3
InChIKeyCCWBJXMXEWABPP-UHFFFAOYSA-N
MW495.54 g/mol
LogP7.35
Rot. Bonds17

About N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine

N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine (PubChem CID 17214534) has the molecular formula C27H40Cl2N2O2 and a molecular weight of 495.54 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine
PubChem CID17214534
Molecular FormulaC27H40Cl2N2O2
Molecular Weight495.54 g/mol
Exact Mass494.25
IUPAC NameN',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C27H40Cl2N2O2/c1-4-7-15-31(16-8-5-2)17-9-14-30-20-22-10-13-26(27(18-22)32-6-3)33-21-23-11-12-24(28)19-25(23)29/h10-13,18-19,30H,4-9,14-17,20-21H2,1-3H3
InChIKeyCCWBJXMXEWABPP-UHFFFAOYSA-N
XLogP7.35
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215005
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17290984
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 4716899
N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214531
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4716681
2-(4-chlorophenyl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208457
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331190
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718408
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol
CID 29242019
1-(1,3-benzodioxol-5-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine
CID 4718020
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716372

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine (CID 17214534) is N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine is CCCCN(CCCC)CCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1.
What is the InChIKey of N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine?
The InChIKey is CCWBJXMXEWABPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40Cl2N2O2/c1-4-7-15-31(16-8-5-2)17-9-14-30-20-22-10-13-26(27(18-22)32-6-3)33-21-23-11-12-24(28)19-25(23)29/h10-13,18-19,30H,4-9,14-17,20-21H2,1-3H3.
What are the key properties of N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine?
N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine has a molecular weight of 495.54 g/mol, XLogP of 7.35, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 17214534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).