2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol

C17H19BrN2O5 — CID 66536345

IUPAC2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol
SMILESCOc1ccc(Br)c(CNCCO)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19BrN2O5/c1-24-16-7-6-15(18)14(10-19-8-9-21)17(16)25-11-12-2-4-13(5-3-12)20(22)23/h2-7,19,21H,8-11H2,1H3
InChIKeyVYINWIZBQSOTBK-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.03
Rot. Bonds9

About 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol

2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol (PubChem CID 66536345) has the molecular formula C17H19BrN2O5 and a molecular weight of 411.25 g/mol. Its IUPAC name is 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol
PubChem CID66536345
Molecular FormulaC17H19BrN2O5
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Name2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol
SMILESCOc1ccc(Br)c(CNCCO)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19BrN2O5/c1-24-16-7-6-15(18)14(10-19-8-9-21)17(16)25-11-12-2-4-13(5-3-12)20(22)23/h2-7,19,21H,8-11H2,1H3
InChIKeyVYINWIZBQSOTBK-UHFFFAOYSA-N
XLogP3.03
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66536320
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 66536346
2-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol
CID 66536094
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66536420
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 66536367
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 66536308
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 66536317
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536349
5-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol
CID 66535944
2-[2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]ethylamino]ethanol
CID 66538981
2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
CID 66537178
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66535976

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol (CID 66536345) is 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol is COc1ccc(Br)c(CNCCO)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol?
The InChIKey is VYINWIZBQSOTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O5/c1-24-16-7-6-15(18)14(10-19-8-9-21)17(16)25-11-12-2-4-13(5-3-12)20(22)23/h2-7,19,21H,8-11H2,1H3.
What are the key properties of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol?
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol has a molecular weight of 411.25 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol is sourced from PubChem (CID 66536345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).