2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride

C16H18Br2ClNO2 — CID 17157112

IUPAC2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCl.OCCNCc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17Br2NO2.ClH/c17-14-8-13(10-19-6-7-20)9-15(18)16(14)21-11-12-4-2-1-3-5-12;/h1-5,8-9,19-20H,6-7,10-11H2;1H
InChIKeyJAQRMNKCXKNLDT-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.29
Rot. Bonds7

About 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride

2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride (PubChem CID 17157112) has the molecular formula C16H18Br2ClNO2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
PubChem CID17157112
Molecular FormulaC16H18Br2ClNO2
Molecular Weight451.59 g/mol
Exact Mass448.94
IUPAC Name2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCl.OCCNCc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17Br2NO2.ClH/c17-14-8-13(10-19-6-7-20)9-15(18)16(14)21-11-12-4-2-1-3-5-12;/h1-5,8-9,19-20H,6-7,10-11H2;1H
InChIKeyJAQRMNKCXKNLDT-UHFFFAOYSA-N
XLogP4.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dichloro-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17196015
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215806
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2958913
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17159778
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 17054461
2-[(4-phenylmethoxyphenyl)methylamino]ethanol
CID 2200287
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295117
2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214142
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214953
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-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride (CID 17157112) is 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride is Cl.OCCNCc1cc(Br)c(OCc2ccccc2)c(Br)c1.
What is the InChIKey of 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The InChIKey is JAQRMNKCXKNLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2.ClH/c17-14-8-13(10-19-6-7-20)9-15(18)16(14)21-11-12-4-2-1-3-5-12;/h1-5,8-9,19-20H,6-7,10-11H2;1H.
What are the key properties of 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride has a molecular weight of 451.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride is sourced from PubChem (CID 17157112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).