butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium

C12H18Cl2NO+ — CID 7014283

IUPACbutyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium
SMILESCCCC[NH+](C)Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H17Cl2NO/c1-3-4-5-15(2)8-9-6-10(13)7-11(14)12(9)16/h6-7,16H,3-5,8H2,1-2H3/p+1
InChIKeyGYWWYEJEUIADAF-UHFFFAOYSA-O
MW263.19 g/mol
LogP2.51
Rot. Bonds5

About butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium

butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium (PubChem CID 7014283) has the molecular formula C12H18Cl2NO+ and a molecular weight of 263.19 g/mol. Its IUPAC name is butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Namebutyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium
PubChem CID7014283
Molecular FormulaC12H18Cl2NO+
Molecular Weight263.19 g/mol
Exact Mass262.08
IUPAC Namebutyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium
SMILESCCCC[NH+](C)Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H17Cl2NO/c1-3-4-5-15(2)8-9-6-10(13)7-11(14)12(9)16/h6-7,16H,3-5,8H2,1-2H3/p+1
InChIKeyGYWWYEJEUIADAF-UHFFFAOYSA-O
XLogP2.51
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium?
The IUPAC name of butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium (CID 7014283) is butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium.
What is the SMILES notation for butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium?
The canonical SMILES for butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium is CCCC[NH+](C)Cc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium?
The InChIKey is GYWWYEJEUIADAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17Cl2NO/c1-3-4-5-15(2)8-9-6-10(13)7-11(14)12(9)16/h6-7,16H,3-5,8H2,1-2H3/p+1.
What are the key properties of butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium?
butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium has a molecular weight of 263.19 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(3,5-dichloro-2-hydroxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 7014283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).