2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol

C10H13BrClNO3 — CID 22088841

IUPAC2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol
SMILESCOOCCC(N)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C10H13BrClNO3/c1-15-16-3-2-9(13)7-4-6(12)5-8(11)10(7)14/h4-5,9,14H,2-3,13H2,1H3
InChIKeyIWGGUIPAGFZKMW-UHFFFAOYSA-N
MW310.58 g/mol
LogP2.78
Rot. Bonds5

About 2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol

2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol (PubChem CID 22088841) has the molecular formula C10H13BrClNO3 and a molecular weight of 310.58 g/mol. Its IUPAC name is 2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol.

Molecular Properties

Compound Name2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol
PubChem CID22088841
Molecular FormulaC10H13BrClNO3
Molecular Weight310.58 g/mol
Exact Mass308.98
IUPAC Name2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol
SMILESCOOCCC(N)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C10H13BrClNO3/c1-15-16-3-2-9(13)7-4-6(12)5-8(11)10(7)14/h4-5,9,14H,2-3,13H2,1H3
InChIKeyIWGGUIPAGFZKMW-UHFFFAOYSA-N
XLogP2.78
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-4-chlorophenol
CID 130664393
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253706
2-[(1S)-1-aminoethyl]-6-bromo-4-chlorophenol
CID 130783623
2-[(1R)-1-amino-2-methylpropyl]-6-bromo-4-chlorophenol
CID 130611692
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol
CID 131620451
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 131167038
2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 130699655
1-(3-bromo-5-chloro-2-methoxyphenyl)decan-1-amine
CID 65447812
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257647
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol
CID 171197706

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol?
The IUPAC name of 2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol (CID 22088841) is 2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol.
What is the SMILES notation for 2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol?
The canonical SMILES for 2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol is COOCCC(N)c1cc(Cl)cc(Br)c1O.
What is the InChIKey of 2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol?
The InChIKey is IWGGUIPAGFZKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO3/c1-15-16-3-2-9(13)7-4-6(12)5-8(11)10(7)14/h4-5,9,14H,2-3,13H2,1H3.
What are the key properties of 2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol?
2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol has a molecular weight of 310.58 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-methylperoxypropyl)-6-bromo-4-chlorophenol is sourced from PubChem (CID 22088841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).