4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid

C13H17BrN2O5 — CID 103589372

IUPAC4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CC(C)Oc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17BrN2O5/c1-8(7-13(2,15-3)12(17)18)21-11-5-9(14)4-10(6-11)16(19)20/h4-6,8,15H,7H2,1-3H3,(H,17,18)
InChIKeyVZWKOPQBWIYVED-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.58
Rot. Bonds7

About 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid

4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid (PubChem CID 103589372) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid
PubChem CID103589372
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CC(C)Oc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17BrN2O5/c1-8(7-13(2,15-3)12(17)18)21-11-5-9(14)4-10(6-11)16(19)20/h4-6,8,15H,7H2,1-3H3,(H,17,18)
InChIKeyVZWKOPQBWIYVED-UHFFFAOYSA-N
XLogP2.58
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419
2-methyl-2-(methylamino)-4-(4-methylsulfonylphenoxy)pentanoic acid
CID 64719577
(3-bromo-5-nitrophenyl) 2-aminobutanoate
CID 174295224
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile
CID 64726034
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 103589397
2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid
CID 80743009
2-amino-5-(3-bromo-5-nitrophenoxy)-2-ethylpentanoic acid
CID 106807206

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid (CID 103589372) is 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid is CNC(C)(CC(C)Oc1cc(Br)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid?
The InChIKey is VZWKOPQBWIYVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-8(7-13(2,15-3)12(17)18)21-11-5-9(14)4-10(6-11)16(19)20/h4-6,8,15H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid?
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid has a molecular weight of 361.19 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 103589372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).