2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol

C25H28BrNO3 — CID 17054532

IUPAC2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol
SMILESCOc1cc(CNC(C)C(O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H28BrNO3/c1-17-9-11-19(12-10-17)16-30-25-22(26)13-20(14-23(25)29-3)15-27-18(2)24(28)21-7-5-4-6-8-21/h4-14,18,24,27-28H,15-16H2,1-3H3
InChIKeyUCGABOOUXZIWRM-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.56
Rot. Bonds9

About 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol

2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol (PubChem CID 17054532) has the molecular formula C25H28BrNO3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol
PubChem CID17054532
Molecular FormulaC25H28BrNO3
Molecular Weight470.41 g/mol
Exact Mass469.13
IUPAC Name2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol
SMILESCOc1cc(CNC(C)C(O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H28BrNO3/c1-17-9-11-19(12-10-17)16-30-25-22(26)13-20(14-23(25)29-3)15-27-18(2)24(28)21-7-5-4-6-8-21/h4-14,18,24,27-28H,15-16H2,1-3H3
InChIKeyUCGABOOUXZIWRM-UHFFFAOYSA-N
XLogP5.56
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol with MolForge

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Related Compounds

2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17057283
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17054533
(1S)-N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 29187023
2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 17055246
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
2-[(3,4-dimethoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 12999288
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 17054461
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 2979607
2-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;dihydrochloride
CID 17055983
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol?
The IUPAC name of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol (CID 17054532) is 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol is COc1cc(CNC(C)C(O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol?
The InChIKey is UCGABOOUXZIWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO3/c1-17-9-11-19(12-10-17)16-30-25-22(26)13-20(14-23(25)29-3)15-27-18(2)24(28)21-7-5-4-6-8-21/h4-14,18,24,27-28H,15-16H2,1-3H3.
What are the key properties of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol?
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol has a molecular weight of 470.41 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 17054532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).