2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol

C19H23BrN2O5 — CID 66536346

IUPAC2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
SMILESCOc1ccc(Br)c(CNC(C)(C)CO)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23BrN2O5/c1-19(2,12-23)21-10-15-16(20)8-9-17(26-3)18(15)27-11-13-4-6-14(7-5-13)22(24)25/h4-9,21,23H,10-12H2,1-3H3
InChIKeyUHYUTBNKXMGNOM-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.81
Rot. Bonds9

About 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol

2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol (PubChem CID 66536346) has the molecular formula C19H23BrN2O5 and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
PubChem CID66536346
Molecular FormulaC19H23BrN2O5
Molecular Weight439.31 g/mol
Exact Mass438.08
IUPAC Name2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
SMILESCOc1ccc(Br)c(CNC(C)(C)CO)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23BrN2O5/c1-19(2,12-23)21-10-15-16(20)8-9-17(26-3)18(15)27-11-13-4-6-14(7-5-13)22(24)25/h4-9,21,23H,10-12H2,1-3H3
InChIKeyUHYUTBNKXMGNOM-UHFFFAOYSA-N
XLogP3.81
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]ethanol
CID 66536345
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66536320
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
2-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 66536812
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 66536755
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-methylbutan-2-amine
CID 66536017
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-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 66536901
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536349
1-(6-bromo-3-methoxy-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 66535502

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol (CID 66536346) is 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol is COc1ccc(Br)c(CNC(C)(C)CO)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol?
The InChIKey is UHYUTBNKXMGNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O5/c1-19(2,12-23)21-10-15-16(20)8-9-17(26-3)18(15)27-11-13-4-6-14(7-5-13)22(24)25/h4-9,21,23H,10-12H2,1-3H3.
What are the key properties of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol?
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol has a molecular weight of 439.31 g/mol, XLogP of 3.81, 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]-2-methylpropan-1-ol is sourced from PubChem (CID 66536346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).