1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine

C10H13BrN2O3 — CID 102689396

IUPAC1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC(C)N
InChIInChI=1S/C10H13BrN2O3/c1-6-3-8(11)4-9(13(14)15)10(6)16-5-7(2)12/h3-4,7H,5,12H2,1-2H3
InChIKeyBIFFGUPZIAFWPO-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.39
Rot. Bonds4

About 1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine

1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine (PubChem CID 102689396) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
PubChem CID102689396
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC(C)N
InChIInChI=1S/C10H13BrN2O3/c1-6-3-8(11)4-9(13(14)15)10(6)16-5-7(2)12/h3-4,7H,5,12H2,1-2H3
InChIKeyBIFFGUPZIAFWPO-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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

2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine
CID 79842050

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine?
The IUPAC name of 1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine (CID 102689396) is 1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine?
The canonical SMILES for 1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine is Cc1cc(Br)cc([N+](=O)[O-])c1OCC(C)N.
What is the InChIKey of 1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine?
The InChIKey is BIFFGUPZIAFWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-6-3-8(11)4-9(13(14)15)10(6)16-5-7(2)12/h3-4,7H,5,12H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine?
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine has a molecular weight of 289.13 g/mol, XLogP of 2.39, 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-methyl-6-nitrophenoxy)propan-2-amine is sourced from PubChem (CID 102689396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).