2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol

C24H25BrClNO3 — CID 4720604

IUPAC2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
SMILESCCOc1cc(CNCC(O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C24H25BrClNO3/c1-2-29-23-13-17(14-27-15-22(28)18-8-4-3-5-9-18)12-20(25)24(23)30-16-19-10-6-7-11-21(19)26/h3-13,22,27-28H,2,14-16H2,1H3
InChIKeyPWQICZNNSWPNRC-UHFFFAOYSA-N
MW490.83 g/mol
LogP5.90
Rot. Bonds10

About 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol

2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol (PubChem CID 4720604) has the molecular formula C24H25BrClNO3 and a molecular weight of 490.83 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
PubChem CID4720604
Molecular FormulaC24H25BrClNO3
Molecular Weight490.83 g/mol
Exact Mass489.07
IUPAC Name2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
SMILESCCOc1cc(CNCC(O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C24H25BrClNO3/c1-2-29-23-13-17(14-27-15-22(28)18-8-4-3-5-9-18)12-20(25)24(23)30-16-19-10-6-7-11-21(19)26/h3-13,22,27-28H,2,14-16H2,1H3
InChIKeyPWQICZNNSWPNRC-UHFFFAOYSA-N
XLogP5.90
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721232
2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17294955
(1R)-2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 51994921
2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295117
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]prop-2-en-1-amine
CID 4717931
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
(1R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 7311622
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038
(2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
CID 51997136
(2R)-1-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997132
(1S)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-1-phenylethanol
CID 51987234

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol?
The IUPAC name of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol (CID 4720604) is 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol.
What is the SMILES notation for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol?
The canonical SMILES for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol is CCOc1cc(CNCC(O)c2ccccc2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol?
The InChIKey is PWQICZNNSWPNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClNO3/c1-2-29-23-13-17(14-27-15-22(28)18-8-4-3-5-9-18)12-20(25)24(23)30-16-19-10-6-7-11-21(19)26/h3-13,22,27-28H,2,14-16H2,1H3.
What are the key properties of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol?
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol has a molecular weight of 490.83 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol is sourced from PubChem (CID 4720604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).