2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride

C16H19BrClNO2 — CID 2951112

IUPAC2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCl.OCCNCc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C16H18BrNO2.ClH/c17-15-6-7-16(14(10-15)11-18-8-9-19)20-12-13-4-2-1-3-5-13;/h1-7,10,18-19H,8-9,11-12H2;1H
InChIKeyMRTLBTPDVAFQIB-UHFFFAOYSA-N
MW372.69 g/mol
LogP3.53
Rot. Bonds7

About 2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride

2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride (PubChem CID 2951112) has the molecular formula C16H19BrClNO2 and a molecular weight of 372.69 g/mol. Its IUPAC name is 2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
PubChem CID2951112
Molecular FormulaC16H19BrClNO2
Molecular Weight372.69 g/mol
Exact Mass371.03
IUPAC Name2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCl.OCCNCc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C16H18BrNO2.ClH/c17-15-6-7-16(14(10-15)11-18-8-9-19)20-12-13-4-2-1-3-5-13;/h1-7,10,18-19H,8-9,11-12H2;1H
InChIKeyMRTLBTPDVAFQIB-UHFFFAOYSA-N
XLogP3.53
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.69
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride (CID 2951112) is 2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride is Cl.OCCNCc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The InChIKey is MRTLBTPDVAFQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2.ClH/c17-15-6-7-16(14(10-15)11-18-8-9-19)20-12-13-4-2-1-3-5-13;/h1-7,10,18-19H,8-9,11-12H2;1H.
What are the key properties of 2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride has a molecular weight of 372.69 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride is sourced from PubChem (CID 2951112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).