2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol

C19H23BrFNO3 — CID 4716048

IUPAC2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
SMILESCCC(CO)NCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C19H23BrFNO3/c1-3-16(11-23)22-10-14-8-17(20)19(18(9-14)24-2)25-12-13-4-6-15(21)7-5-13/h4-9,16,22-23H,3,10-12H2,1-2H3
InChIKeyYLSSNPLSWDRDOH-UHFFFAOYSA-N
MW412.30 g/mol
LogP4.04
Rot. Bonds9

About 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol

2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol (PubChem CID 4716048) has the molecular formula C19H23BrFNO3 and a molecular weight of 412.30 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
PubChem CID4716048
Molecular FormulaC19H23BrFNO3
Molecular Weight412.30 g/mol
Exact Mass411.08
IUPAC Name2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
SMILESCCC(CO)NCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C19H23BrFNO3/c1-3-16(11-23)22-10-14-8-17(20)19(18(9-14)24-2)25-12-13-4-6-15(21)7-5-13/h4-9,16,22-23H,3,10-12H2,1-2H3
InChIKeyYLSSNPLSWDRDOH-UHFFFAOYSA-N
XLogP4.04
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol with MolForge

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Related Compounds

(2R)-2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 27236210
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 27236202
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4722183
(2R)-2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29057590
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209307
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4718599

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol?
The IUPAC name of 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol (CID 4716048) is 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol.
What is the SMILES notation for 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol?
The canonical SMILES for 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol is CCC(CO)NCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol?
The InChIKey is YLSSNPLSWDRDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFNO3/c1-3-16(11-23)22-10-14-8-17(20)19(18(9-14)24-2)25-12-13-4-6-15(21)7-5-13/h4-9,16,22-23H,3,10-12H2,1-2H3.
What are the key properties of 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol?
2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol has a molecular weight of 412.30 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol is sourced from PubChem (CID 4716048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).