2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol

C18H22BrNO3 — CID 66532238

IUPAC2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
SMILESCCOc1cc(CNCCO)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C18H22BrNO3/c1-2-22-17-10-15(12-20-8-9-21)16(19)11-18(17)23-13-14-6-4-3-5-7-14/h3-7,10-11,20-21H,2,8-9,12-13H2,1H3
InChIKeyDQFXUOYXJQFGGS-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.51
Rot. Bonds9

About 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol

2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol (PubChem CID 66532238) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
PubChem CID66532238
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
SMILESCCOc1cc(CNCCO)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C18H22BrNO3/c1-2-22-17-10-15(12-20-8-9-21)16(19)11-18(17)23-13-14-6-4-3-5-7-14/h3-7,10-11,20-21H,2,8-9,12-13H2,1H3
InChIKeyDQFXUOYXJQFGGS-UHFFFAOYSA-N
XLogP3.51
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538313
2-[2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537637
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66532264
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66532263
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66532814
1-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386338
4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542085
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66533528
5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66533162
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66532345

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol?
The IUPAC name of 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol (CID 66532238) is 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol.
What is the SMILES notation for 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol?
The canonical SMILES for 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol is CCOc1cc(CNCCO)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol?
The InChIKey is DQFXUOYXJQFGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-2-22-17-10-15(12-20-8-9-21)16(19)11-18(17)23-13-14-6-4-3-5-7-14/h3-7,10-11,20-21H,2,8-9,12-13H2,1H3.
What are the key properties of 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol?
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol has a molecular weight of 380.28 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol is sourced from PubChem (CID 66532238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).