2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol

C16H18BrNO2 — CID 17157109

IUPAC2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
SMILESOCCNCc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H18BrNO2/c17-15-10-14(11-18-8-9-19)6-7-16(15)20-12-13-4-2-1-3-5-13/h1-7,10,18-19H,8-9,11-12H2
InChIKeyYGXOUNUIZMUOJS-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.11
Rot. Bonds7

About 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol

2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol (PubChem CID 17157109) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
PubChem CID17157109
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
SMILESOCCNCc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H18BrNO2/c17-15-10-14(11-18-8-9-19)6-7-16(15)20-12-13-4-2-1-3-5-13/h1-7,10,18-19H,8-9,11-12H2
InChIKeyYGXOUNUIZMUOJS-UHFFFAOYSA-N
XLogP3.11
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.11
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

N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17157112
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid
CID 17158211
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209158
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17157143
2-[(4-phenylmethoxyphenyl)methylamino]ethanol
CID 2200287
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-1-(furan-2-yl)ethanol
CID 78870232

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol?
The IUPAC name of 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol (CID 17157109) is 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol.
What is the SMILES notation for 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol?
The canonical SMILES for 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol is OCCNCc1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol?
The InChIKey is YGXOUNUIZMUOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-15-10-14(11-18-8-9-19)6-7-16(15)20-12-13-4-2-1-3-5-13/h1-7,10,18-19H,8-9,11-12H2.
What are the key properties of 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol?
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol has a molecular weight of 336.23 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol is sourced from PubChem (CID 17157109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).