N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride

C20H26BrClFNO3 — CID 17290632

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.Cl
InChIInChI=1S/C20H25BrFNO3.ClH/c1-3-25-10-6-9-23-13-15-11-17(21)20(19(12-15)24-2)26-14-16-7-4-5-8-18(16)22;/h4-5,7-8,11-12,23H,3,6,9-10,13-14H2,1-2H3;1H
InChIKeyWJFDILQIPLKGBH-UHFFFAOYSA-N
MW462.79 g/mol
LogP5.11
Rot. Bonds11

About N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride (PubChem CID 17290632) has the molecular formula C20H26BrClFNO3 and a molecular weight of 462.79 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
PubChem CID17290632
Molecular FormulaC20H26BrClFNO3
Molecular Weight462.79 g/mol
Exact Mass461.08
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.Cl
InChIInChI=1S/C20H25BrFNO3.ClH/c1-3-25-10-6-9-23-13-15-11-17(21)20(19(12-15)24-2)26-14-16-7-4-5-8-18(16)22;/h4-5,7-8,11-12,23H,3,6,9-10,13-14H2,1-2H3;1H
InChIKeyWJFDILQIPLKGBH-UHFFFAOYSA-N
XLogP5.11
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 55.11
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-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]-N-ethylpropane-1,3-diamine
CID 17215522
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-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17057235
2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155252
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526110

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride (CID 17290632) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride is CCOCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
The InChIKey is WJFDILQIPLKGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFNO3.ClH/c1-3-25-10-6-9-23-13-15-11-17(21)20(19(12-15)24-2)26-14-16-7-4-5-8-18(16)22;/h4-5,7-8,11-12,23H,3,6,9-10,13-14H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride has a molecular weight of 462.79 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 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]-3-ethoxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17290632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).