2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride

C24H27BrClNO3 — CID 17054533

IUPAC2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
SMILESCOc1cc(CNCC(O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C24H26BrNO3.ClH/c1-17-8-10-18(11-9-17)16-29-24-21(25)12-19(13-23(24)28-2)14-26-15-22(27)20-6-4-3-5-7-20;/h3-13,22,26-27H,14-16H2,1-2H3;1H
InChIKeyCXWCKLRCQZSGOB-UHFFFAOYSA-N
MW492.84 g/mol
LogP5.59
Rot. Bonds9

About 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride

2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride (PubChem CID 17054533) has the molecular formula C24H27BrClNO3 and a molecular weight of 492.84 g/mol. Its IUPAC name is 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride.

Molecular Properties

Compound Name2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
PubChem CID17054533
Molecular FormulaC24H27BrClNO3
Molecular Weight492.84 g/mol
Exact Mass491.09
IUPAC Name2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
SMILESCOc1cc(CNCC(O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C24H26BrNO3.ClH/c1-17-8-10-18(11-9-17)16-29-24-21(25)12-19(13-23(24)28-2)14-26-15-22(27)20-6-4-3-5-7-20;/h3-13,22,26-27H,14-16H2,1-2H3;1H
InChIKeyCXWCKLRCQZSGOB-UHFFFAOYSA-N
XLogP5.59
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride with MolForge

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Related Compounds

2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51987236
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylpropan-1-ol
CID 17054532
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
1-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17295818
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721232
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-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 4720119
2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17055248
2-[[3-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17055126
2-[3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 17214327

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride?
The IUPAC name of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride (CID 17054533) is 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride.
What is the SMILES notation for 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride?
The canonical SMILES for 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride is COc1cc(CNCC(O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1.Cl.
What is the InChIKey of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride?
The InChIKey is CXWCKLRCQZSGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO3.ClH/c1-17-8-10-18(11-9-17)16-29-24-21(25)12-19(13-23(24)28-2)14-26-15-22(27)20-6-4-3-5-7-20;/h3-13,22,26-27H,14-16H2,1-2H3;1H.
What are the key properties of 2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride?
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride has a molecular weight of 492.84 g/mol, XLogP of 5.59, 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-phenylethanol;hydrochloride is sourced from PubChem (CID 17054533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).