N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride

C25H39Cl3N2O — CID 17214465

IUPACN',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OCc2ccc(Cl)cc2)cc1.Cl.Cl
InChIInChI=1S/C25H37ClN2O.2ClH/c1-3-5-17-28(18-6-4-2)19-7-16-27-20-22-10-14-25(15-11-22)29-21-23-8-12-24(26)13-9-23;;/h8-15,27H,3-7,16-21H2,1-2H3;2*1H
InChIKeyDCSLFMCJLYKVIA-UHFFFAOYSA-N
MW489.96 g/mol
LogP7.14
Rot. Bonds15

About N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride

N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214465) has the molecular formula C25H39Cl3N2O and a molecular weight of 489.96 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214465
Molecular FormulaC25H39Cl3N2O
Molecular Weight489.96 g/mol
Exact Mass488.21
IUPAC NameN',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OCc2ccc(Cl)cc2)cc1.Cl.Cl
InChIInChI=1S/C25H37ClN2O.2ClH/c1-3-5-17-28(18-6-4-2)19-7-16-27-20-22-10-14-25(15-11-22)29-21-23-8-12-24(26)13-9-23;;/h8-15,27H,3-7,16-21H2,1-2H3;2*1H
InChIKeyDCSLFMCJLYKVIA-UHFFFAOYSA-N
XLogP7.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720085
N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 142139849
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290745
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 17211516
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214555
2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 4721972
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054354
N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214569
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17054378
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
CID 17331183
N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 17214610

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride (CID 17214465) is N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1ccc(OCc2ccc(Cl)cc2)cc1.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is DCSLFMCJLYKVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN2O.2ClH/c1-3-5-17-28(18-6-4-2)19-7-16-27-20-22-10-14-25(15-11-22)29-21-23-8-12-24(26)13-9-23;;/h8-15,27H,3-7,16-21H2,1-2H3;2*1H.
What are the key properties of N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 489.96 g/mol, XLogP of 7.14, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).