(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine

C10H13BrN2O3 — CID 166595541

IUPAC(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine
SMILESC[C@@H](N)COCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13BrN2O3/c1-7(12)5-16-6-8-2-3-9(11)10(4-8)13(14)15/h2-4,7H,5-6,12H2,1H3/t7-/m1/s1
InChIKeySBTZOPQOHZYWIF-SSDOTTSWSA-N
MW289.13 g/mol
LogP2.22
Rot. Bonds5

About (2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine

(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine (PubChem CID 166595541) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is (2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine
PubChem CID166595541
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine
SMILESC[C@@H](N)COCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13BrN2O3/c1-7(12)5-16-6-8-2-3-9(11)10(4-8)13(14)15/h2-4,7H,5-6,12H2,1H3/t7-/m1/s1
InChIKeySBTZOPQOHZYWIF-SSDOTTSWSA-N
XLogP2.22
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.22
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

1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357
1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
CID 103177417
ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128
1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene
CID 115558046
1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
CID 115557949
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
methyl 2-bromo-3-(4-bromo-3-nitrophenyl)propanoate
CID 83197950
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
CID 115558024
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine?
The IUPAC name of (2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine (CID 166595541) is (2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine.
What is the SMILES notation for (2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine?
The canonical SMILES for (2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine is C[C@@H](N)COCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine?
The InChIKey is SBTZOPQOHZYWIF-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-7(12)5-16-6-8-2-3-9(11)10(4-8)13(14)15/h2-4,7H,5-6,12H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine?
(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine has a molecular weight of 289.13 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine is sourced from PubChem (CID 166595541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).