N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine

C27H40ClFN2O2 — CID 17214596

IUPACN',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1cc(Cl)c(OCc2ccccc2F)c(OCC)c1
InChIInChI=1S/C27H40ClFN2O2/c1-4-7-15-31(16-8-5-2)17-11-14-30-20-22-18-24(28)27(26(19-22)32-6-3)33-21-23-12-9-10-13-25(23)29/h9-10,12-13,18-19,30H,4-8,11,14-17,20-21H2,1-3H3
InChIKeyZLDNQMMEGWELOW-UHFFFAOYSA-N
MW479.08 g/mol
LogP6.84
Rot. Bonds17

About N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine

N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine (PubChem CID 17214596) has the molecular formula C27H40ClFN2O2 and a molecular weight of 479.08 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine
PubChem CID17214596
Molecular FormulaC27H40ClFN2O2
Molecular Weight479.08 g/mol
Exact Mass478.28
IUPAC NameN',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine
SMILESCCCCN(CCCC)CCCNCc1cc(Cl)c(OCc2ccccc2F)c(OCC)c1
InChIInChI=1S/C27H40ClFN2O2/c1-4-7-15-31(16-8-5-2)17-11-14-30-20-22-18-24(28)27(26(19-22)32-6-3)33-21-23-12-9-10-13-25(23)29/h9-10,12-13,18-19,30H,4-8,11,14-17,20-21H2,1-3H3
InChIKeyZLDNQMMEGWELOW-UHFFFAOYSA-N
XLogP6.84
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.08
LogP ≤ 56.84
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-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215079
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660
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-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215065
N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214531
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720921
N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215527
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4719150
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215073

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine (CID 17214596) is N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine is CCCCN(CCCC)CCCNCc1cc(Cl)c(OCc2ccccc2F)c(OCC)c1.
What is the InChIKey of N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine?
The InChIKey is ZLDNQMMEGWELOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClFN2O2/c1-4-7-15-31(16-8-5-2)17-11-14-30-20-22-18-24(28)27(26(19-22)32-6-3)33-21-23-12-9-10-13-25(23)29/h9-10,12-13,18-19,30H,4-8,11,14-17,20-21H2,1-3H3.
What are the key properties of N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine?
N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine has a molecular weight of 479.08 g/mol, XLogP of 6.84, 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-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 17214596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).