N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine

C20H26BrFN2O2 — CID 66537888

IUPACN'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCNC)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C20H26BrFN2O2/c1-3-25-19-11-16(13-24-10-6-9-23-2)17(21)12-20(19)26-14-15-7-4-5-8-18(15)22/h4-5,7-8,11-12,23-24H,3,6,9-10,13-14H2,1-2H3
InChIKeyGWFQDJMCEXTIQP-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.26
Rot. Bonds11

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

N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine (PubChem CID 66537888) has the molecular formula C20H26BrFN2O2 and a molecular weight of 425.34 g/mol. Its IUPAC name is N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
PubChem CID66537888
Molecular FormulaC20H26BrFN2O2
Molecular Weight425.34 g/mol
Exact Mass424.12
IUPAC NameN'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCCOc1cc(CNCCCNC)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C20H26BrFN2O2/c1-3-25-19-11-16(13-24-10-6-9-23-2)17(21)12-20(19)26-14-15-7-4-5-8-18(15)22/h4-5,7-8,11-12,23-24H,3,6,9-10,13-14H2,1-2H3
InChIKeyGWFQDJMCEXTIQP-UHFFFAOYSA-N
XLogP4.26
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66533162
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537948
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534758
2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66533045
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 66533150
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66532777
N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537944
N'-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66538081
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720357

Frequently Asked Questions

What is the IUPAC name of N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine (CID 66537888) is N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine is CCOc1cc(CNCCCNC)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The InChIKey is GWFQDJMCEXTIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrFN2O2/c1-3-25-19-11-16(13-24-10-6-9-23-2)17(21)12-20(19)26-14-15-7-4-5-8-18(15)22/h4-5,7-8,11-12,23-24H,3,6,9-10,13-14H2,1-2H3.
What are the key properties of N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine has a molecular weight of 425.34 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 66537888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).