3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium

C15H25BrNO+ — CID 2181904

IUPAC3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium
SMILESCC[C@H](C)[NH2+]CCCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-5-13(4)17-7-6-8-18-15-12(3)9-11(2)10-14(15)16/h9-10,13,17H,5-8H2,1-4H3/p+1/t13-/m0/s1
InChIKeyVGOLDQYBUVZFOS-ZDUSSCGKSA-O
MW315.27 g/mol
LogP3.20
Rot. Bonds7

About 3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium

3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium (PubChem CID 2181904) has the molecular formula C15H25BrNO+ and a molecular weight of 315.27 g/mol. Its IUPAC name is 3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium.

Molecular Properties

Compound Name3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium
PubChem CID2181904
Molecular FormulaC15H25BrNO+
Molecular Weight315.27 g/mol
Exact Mass314.11
IUPAC Name3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium
SMILESCC[C@H](C)[NH2+]CCCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-5-13(4)17-7-6-8-18-15-12(3)9-11(2)10-14(15)16/h9-10,13,17H,5-8H2,1-4H3/p+1/t13-/m0/s1
InChIKeyVGOLDQYBUVZFOS-ZDUSSCGKSA-O
XLogP3.20
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium?
The IUPAC name of 3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium (CID 2181904) is 3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium.
What is the SMILES notation for 3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium?
The canonical SMILES for 3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium is CC[C@H](C)[NH2+]CCCOc1c(C)cc(C)cc1Br.
What is the InChIKey of 3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium?
The InChIKey is VGOLDQYBUVZFOS-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H24BrNO/c1-5-13(4)17-7-6-8-18-15-12(3)9-11(2)10-14(15)16/h9-10,13,17H,5-8H2,1-4H3/p+1/t13-/m0/s1.
What are the key properties of 3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium?
3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium has a molecular weight of 315.27 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium is sourced from PubChem (CID 2181904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).