N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride

C27H42BrCl3N2O2 — CID 17214555

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1.Cl.Cl
InChIInChI=1S/C27H40BrClN2O2.2ClH/c1-4-7-15-31(16-8-5-2)17-9-14-30-20-23-18-25(28)27(26(19-23)32-6-3)33-21-22-10-12-24(29)13-11-22;;/h10-13,18-19,30H,4-9,14-17,20-21H2,1-3H3;2*1H
InChIKeyQCZWSDIRRSIGNG-UHFFFAOYSA-N
MW612.91 g/mol
LogP8.31
Rot. Bonds17

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride (PubChem CID 17214555) has the molecular formula C27H42BrCl3N2O2 and a molecular weight of 612.91 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
PubChem CID17214555
Molecular FormulaC27H42BrCl3N2O2
Molecular Weight612.91 g/mol
Exact Mass610.15
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1.Cl.Cl
InChIInChI=1S/C27H40BrClN2O2.2ClH/c1-4-7-15-31(16-8-5-2)17-9-14-30-20-23-18-25(28)27(26(19-23)32-6-3)33-21-22-10-12-24(29)13-11-22;;/h10-13,18-19,30H,4-9,14-17,20-21H2,1-3H3;2*1H
InChIKeyQCZWSDIRRSIGNG-UHFFFAOYSA-N
XLogP8.31
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.91
LogP ≤ 58.31
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'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214593
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291003
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292876
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716320
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214465

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride (CID 17214555) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OCC)c1.Cl.Cl.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
The InChIKey is QCZWSDIRRSIGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BrClN2O2.2ClH/c1-4-7-15-31(16-8-5-2)17-9-14-30-20-23-18-25(28)27(26(19-23)32-6-3)33-21-22-10-12-24(29)13-11-22;;/h10-13,18-19,30H,4-9,14-17,20-21H2,1-3H3;2*1H.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride has a molecular weight of 612.91 g/mol, XLogP of 8.31, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).