N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine

C22H30BrFN2O2 — CID 66538604

IUPACN-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1c(Br)ccc(OC)c1OCc1ccccc1F
InChIInChI=1S/C22H30BrFN2O2/c1-4-26(5-2)14-8-13-25-15-18-19(23)11-12-21(27-3)22(18)28-16-17-9-6-7-10-20(17)24/h6-7,9-12,25H,4-5,8,13-16H2,1-3H3
InChIKeyZXYYGNQCNVGTFZ-UHFFFAOYSA-N
MW453.40 g/mol
LogP5.00
Rot. Bonds12

About N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine

N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 66538604) has the molecular formula C22H30BrFN2O2 and a molecular weight of 453.40 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID66538604
Molecular FormulaC22H30BrFN2O2
Molecular Weight453.40 g/mol
Exact Mass452.15
IUPAC NameN-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1c(Br)ccc(OC)c1OCc1ccccc1F
InChIInChI=1S/C22H30BrFN2O2/c1-4-26(5-2)14-8-13-25-15-18-19(23)11-12-21(27-3)22(18)28-16-17-9-6-7-10-20(17)24/h6-7,9-12,25H,4-5,8,13-16H2,1-3H3
InChIKeyZXYYGNQCNVGTFZ-UHFFFAOYSA-N
XLogP5.00
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 55.00
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

4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536445
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 66539002
N',N'-diethyl-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine
CID 17215107
N',N'-diethyl-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
CID 17214986
N',N'-diethyl-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine
CID 4720389
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 66535982
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215079
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66536383
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine
CID 66536432
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538979
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538646
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66536692

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine (CID 66538604) is N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1c(Br)ccc(OC)c1OCc1ccccc1F.
What is the InChIKey of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is ZXYYGNQCNVGTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrFN2O2/c1-4-26(5-2)14-8-13-25-15-18-19(23)11-12-21(27-3)22(18)28-16-17-9-6-7-10-20(17)24/h6-7,9-12,25H,4-5,8,13-16H2,1-3H3.
What are the key properties of N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine?
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 453.40 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 66538604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).