2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride

C20H26BrCl2NO3 — CID 17289549

IUPAC2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
SMILESCCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C20H25BrClNO3.ClH/c1-4-25-18-10-14(11-23-20(2,3)13-24)9-16(21)19(18)26-12-15-7-5-6-8-17(15)22;/h5-10,23-24H,4,11-13H2,1-3H3;1H
InChIKeyVTSIEOFHVZHTEJ-UHFFFAOYSA-N
MW479.24 g/mol
LogP5.36
Rot. Bonds9

About 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride

2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride (PubChem CID 17289549) has the molecular formula C20H26BrCl2NO3 and a molecular weight of 479.24 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
PubChem CID17289549
Molecular FormulaC20H26BrCl2NO3
Molecular Weight479.24 g/mol
Exact Mass477.05
IUPAC Name2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
SMILESCCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C20H25BrClNO3.ClH/c1-4-25-18-10-14(11-23-20(2,3)13-24)9-16(21)19(18)26-12-15-7-5-6-8-17(15)22;/h5-10,23-24H,4,11-13H2,1-3H3;1H
InChIKeyVTSIEOFHVZHTEJ-UHFFFAOYSA-N
XLogP5.36
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.24
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride with MolForge

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Related Compounds

2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295117
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 4715486
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721356
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
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]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289290
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720604
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207246
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17295891
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 17056835

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride?
The IUPAC name of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride (CID 17289549) is 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride?
The canonical SMILES for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride is CCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride?
The InChIKey is VTSIEOFHVZHTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrClNO3.ClH/c1-4-25-18-10-14(11-23-20(2,3)13-24)9-16(21)19(18)26-12-15-7-5-6-8-17(15)22;/h5-10,23-24H,4,11-13H2,1-3H3;1H.
What are the key properties of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride?
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride has a molecular weight of 479.24 g/mol, XLogP of 5.36, 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-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride is sourced from PubChem (CID 17289549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).