N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine

C20H26BrFN2O2 — CID 17215522

IUPACN'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C20H26BrFN2O2/c1-3-23-9-6-10-24-13-15-11-17(21)20(19(12-15)25-2)26-14-16-7-4-5-8-18(16)22/h4-5,7-8,11-12,23-24H,3,6,9-10,13-14H2,1-2H3
InChIKeyALSTVDCPTQSSOJ-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.26
Rot. Bonds11

About N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine

N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine (PubChem CID 17215522) has the molecular formula C20H26BrFN2O2 and a molecular weight of 425.34 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
PubChem CID17215522
Molecular FormulaC20H26BrFN2O2
Molecular Weight425.34 g/mol
Exact Mass424.12
IUPAC NameN'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C20H26BrFN2O2/c1-3-23-9-6-10-24-13-15-11-17(21)20(19(12-15)25-2)26-14-16-7-4-5-8-18(16)22/h4-5,7-8,11-12,23-24H,3,6,9-10,13-14H2,1-2H3
InChIKeyALSTVDCPTQSSOJ-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

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289467
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291010
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17291218
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290632
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215546
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
N'-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720921
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine (CID 17215522) is N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine is CCNCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.
What is the InChIKey of N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The InChIKey is ALSTVDCPTQSSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrFN2O2/c1-3-23-9-6-10-24-13-15-11-17(21)20(19(12-15)25-2)26-14-16-7-4-5-8-18(16)22/h4-5,7-8,11-12,23-24H,3,6,9-10,13-14H2,1-2H3.
What are the key properties of N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-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'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 17215522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).