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

C25H39Cl2FN2O — CID 17214569

IUPACN',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cccc(OCc2ccc(F)cc2)c1.Cl.Cl
InChIInChI=1S/C25H37FN2O.2ClH/c1-3-5-16-28(17-6-4-2)18-8-15-27-20-23-9-7-10-25(19-23)29-21-22-11-13-24(26)14-12-22;;/h7,9-14,19,27H,3-6,8,15-18,20-21H2,1-2H3;2*1H
InChIKeySJOKJHMLACTJDF-UHFFFAOYSA-N
MW473.50 g/mol
LogP6.63
Rot. Bonds15

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

N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214569) has the molecular formula C25H39Cl2FN2O and a molecular weight of 473.50 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214569
Molecular FormulaC25H39Cl2FN2O
Molecular Weight473.50 g/mol
Exact Mass472.24
IUPAC NameN',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cccc(OCc2ccc(F)cc2)c1.Cl.Cl
InChIInChI=1S/C25H37FN2O.2ClH/c1-3-5-16-28(17-6-4-2)18-8-15-27-20-23-9-7-10-25(19-23)29-21-22-11-13-24(26)14-12-22;;/h7,9-14,19,27H,3-6,8,15-18,20-21H2,1-2H3;2*1H
InChIKeySJOKJHMLACTJDF-UHFFFAOYSA-N
XLogP6.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 56.63
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'-diethyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4720658
N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463
2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol;hydrochloride
CID 2950906
N',N'-dibutyl-N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214557
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
2-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295166
2-(4-fluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292837
N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214465
N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214593
1-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17295165
N-[[3-[(3,5-difluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 105402373
1-(4-fluorophenyl)-N-[(3-pentoxyphenyl)methyl]methanamine
CID 54803922

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride (CID 17214569) is N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1cccc(OCc2ccc(F)cc2)c1.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is SJOKJHMLACTJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O.2ClH/c1-3-5-16-28(17-6-4-2)18-8-15-27-20-23-9-7-10-25(19-23)29-21-22-11-13-24(26)14-12-22;;/h7,9-14,19,27H,3-6,8,15-18,20-21H2,1-2H3;2*1H.
What are the key properties of N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 473.50 g/mol, XLogP of 6.63, 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-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).