N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine

C18H21BrFNO3 — CID 4720764

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C18H21BrFNO3/c1-22-8-7-21-11-13-9-15(19)18(17(10-13)23-2)24-12-14-5-3-4-6-16(14)20/h3-6,9-10,21H,7-8,11-12H2,1-2H3
InChIKeyRNSKTQVPAUVXNW-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.91
Rot. Bonds9

About N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine (PubChem CID 4720764) has the molecular formula C18H21BrFNO3 and a molecular weight of 398.27 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
PubChem CID4720764
Molecular FormulaC18H21BrFNO3
Molecular Weight398.27 g/mol
Exact Mass397.07
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C18H21BrFNO3/c1-22-8-7-21-11-13-9-15(19)18(17(10-13)23-2)24-12-14-5-3-4-6-16(14)20/h3-6,9-10,21H,7-8,11-12H2,1-2H3
InChIKeyRNSKTQVPAUVXNW-UHFFFAOYSA-N
XLogP3.91
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.91
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]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
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]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]-3-ethoxypropan-1-amine;hydrochloride
CID 17290632
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17291218
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155252
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 17056891
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]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine (CID 4720764) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine?
The InChIKey is RNSKTQVPAUVXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO3/c1-22-8-7-21-11-13-9-15(19)18(17(10-13)23-2)24-12-14-5-3-4-6-16(14)20/h3-6,9-10,21H,7-8,11-12H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine has a molecular weight of 398.27 g/mol, XLogP of 3.91, 9 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]-2-methoxyethanamine is sourced from PubChem (CID 4720764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).