1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine

C10H13BrN2O3 — CID 64538603

IUPAC1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
SMILESCC(C)(N)COc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O3/c1-10(2,12)6-16-9-4-3-7(11)5-8(9)13(14)15/h3-5H,6,12H2,1-2H3
InChIKeyMQCMXNYPRGUWNF-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine

1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine (PubChem CID 64538603) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
PubChem CID64538603
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
SMILESCC(C)(N)COc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O3/c1-10(2,12)6-16-9-4-3-7(11)5-8(9)13(14)15/h3-5H,6,12H2,1-2H3
InChIKeyMQCMXNYPRGUWNF-UHFFFAOYSA-N
XLogP2.47
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
3-(4-bromo-2-nitrophenoxy)-2-methyl-2-(methylamino)propanamide
CID 65429457
4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene
CID 59820827
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
ethyl 2-[(4-bromo-2-nitrophenoxy)methyl]prop-2-enoate
CID 65430147
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine?
The IUPAC name of 1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine (CID 64538603) is 1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine?
The canonical SMILES for 1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine is CC(C)(N)COc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine?
The InChIKey is MQCMXNYPRGUWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-10(2,12)6-16-9-4-3-7(11)5-8(9)13(14)15/h3-5H,6,12H2,1-2H3.
What are the key properties of 1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine?
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine has a molecular weight of 289.13 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine is sourced from PubChem (CID 64538603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).