2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide

C13H18BrN3O4 — CID 103589421

IUPAC2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
SMILESCC(N)(CCCCOc1cc(Br)cc([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C13H18BrN3O4/c1-13(16,12(15)18)4-2-3-5-21-11-7-9(14)6-10(8-11)17(19)20/h6-8H,2-5,16H2,1H3,(H2,15,18)
InChIKeyPAYHRKVFTZXYFK-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.11
Rot. Bonds8

About 2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide

2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide (PubChem CID 103589421) has the molecular formula C13H18BrN3O4 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide.

Molecular Properties

Compound Name2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
PubChem CID103589421
Molecular FormulaC13H18BrN3O4
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Name2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
SMILESCC(N)(CCCCOc1cc(Br)cc([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C13H18BrN3O4/c1-13(16,12(15)18)4-2-3-5-21-11-7-9(14)6-10(8-11)17(19)20/h6-8H,2-5,16H2,1H3,(H2,15,18)
InChIKeyPAYHRKVFTZXYFK-UHFFFAOYSA-N
XLogP2.11
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
CID 106807206
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
4-(3-bromo-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 103588643
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide?
The IUPAC name of 2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide (CID 103589421) is 2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide.
What is the SMILES notation for 2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide?
The canonical SMILES for 2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide is CC(N)(CCCCOc1cc(Br)cc([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of 2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide?
The InChIKey is PAYHRKVFTZXYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4/c1-13(16,12(15)18)4-2-3-5-21-11-7-9(14)6-10(8-11)17(19)20/h6-8H,2-5,16H2,1H3,(H2,15,18).
What are the key properties of 2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide?
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide has a molecular weight of 360.21 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide is sourced from PubChem (CID 103589421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).