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

C17H17BrN2O6 — CID 66536320

IUPAC2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid
SMILESCOc1ccc(Br)c(CNCC(=O)O)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17BrN2O6/c1-25-15-7-6-14(18)13(8-19-9-16(21)22)17(15)26-10-11-2-4-12(5-3-11)20(23)24/h2-7,19H,8-10H2,1H3,(H,21,22)
InChIKeyUDDUNAZVSPEIKO-UHFFFAOYSA-N
MW425.24 g/mol
LogP3.12
Rot. Bonds9

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

2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid (PubChem CID 66536320) has the molecular formula C17H17BrN2O6 and a molecular weight of 425.24 g/mol. Its IUPAC name is 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid
PubChem CID66536320
Molecular FormulaC17H17BrN2O6
Molecular Weight425.24 g/mol
Exact Mass424.03
IUPAC Name2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid
SMILESCOc1ccc(Br)c(CNCC(=O)O)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17BrN2O6/c1-25-15-7-6-14(18)13(8-19-9-16(21)22)17(15)26-10-11-2-4-12(5-3-11)20(23)24/h2-7,19H,8-10H2,1H3,(H,21,22)
InChIKeyUDDUNAZVSPEIKO-UHFFFAOYSA-N
XLogP3.12
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.12
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]-2-methylpropan-1-ol
CID 66536346
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]cycloheptanamine
CID 66536308
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]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536349
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66535976
1-(6-bromo-3-methoxy-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 66535502
2-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol
CID 66536094
7-methoxy-8-[(4-nitrophenyl)methoxy]naphthalen-2-ol
CID 71568732
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535859

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid (CID 66536320) is 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid is COc1ccc(Br)c(CNCC(=O)O)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid?
The InChIKey is UDDUNAZVSPEIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O6/c1-25-15-7-6-14(18)13(8-19-9-16(21)22)17(15)26-10-11-2-4-12(5-3-11)20(23)24/h2-7,19H,8-10H2,1H3,(H,21,22).
What are the key properties of 2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid?
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid has a molecular weight of 425.24 g/mol, XLogP of 3.12, 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]acetic acid is sourced from PubChem (CID 66536320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).