2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride

C17H21BrClNO3 — CID 2980290

IUPAC2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCOc1cc(CNCCO)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C17H20BrNO3.ClH/c1-21-16-10-14(11-19-7-8-20)9-15(18)17(16)22-12-13-5-3-2-4-6-13;/h2-6,9-10,19-20H,7-8,11-12H2,1H3;1H
InChIKeyLJVGROGTMIMWKX-UHFFFAOYSA-N
MW402.72 g/mol
LogP3.54
Rot. Bonds8

About 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride

2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride (PubChem CID 2980290) has the molecular formula C17H21BrClNO3 and a molecular weight of 402.72 g/mol. Its IUPAC name is 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
PubChem CID2980290
Molecular FormulaC17H21BrClNO3
Molecular Weight402.72 g/mol
Exact Mass401.04
IUPAC Name2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
SMILESCOc1cc(CNCCO)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C17H20BrNO3.ClH/c1-21-16-10-14(11-19-7-8-20)9-15(18)17(16)22-12-13-5-3-2-4-6-13;/h2-6,9-10,19-20H,7-8,11-12H2,1H3;1H
InChIKeyLJVGROGTMIMWKX-UHFFFAOYSA-N
XLogP3.54
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride (CID 2980290) is 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride is COc1cc(CNCCO)cc(Br)c1OCc1ccccc1.Cl.
What is the InChIKey of 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
The InChIKey is LJVGROGTMIMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3.ClH/c1-21-16-10-14(11-19-7-8-20)9-15(18)17(16)22-12-13-5-3-2-4-6-13;/h2-6,9-10,19-20H,7-8,11-12H2,1H3;1H.
What are the key properties of 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride?
2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride has a molecular weight of 402.72 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride is sourced from PubChem (CID 2980290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).