(2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium

C9H16N2O+2 — CID 4919485

IUPAC(2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium
SMILESC[NH+](C)Cc1c([NH3+])cccc1O
InChIInChI=1S/C9H14N2O/c1-11(2)6-7-8(10)4-3-5-9(7)12/h3-5,12H,6,10H2,1-2H3/p+2
InChIKeyNRAASMVLNXWEEF-UHFFFAOYSA-P
MW168.24 g/mol
LogP-1.09
Rot. Bonds2

About (2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium

(2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium (PubChem CID 4919485) has the molecular formula C9H16N2O+2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium.

Molecular Properties

Compound Name(2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium
PubChem CID4919485
Molecular FormulaC9H16N2O+2
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium
SMILESC[NH+](C)Cc1c([NH3+])cccc1O
InChIInChI=1S/C9H14N2O/c1-11(2)6-7-8(10)4-3-5-9(7)12/h3-5,12H,6,10H2,1-2H3/p+2
InChIKeyNRAASMVLNXWEEF-UHFFFAOYSA-P
XLogP-1.09
TPSA52.31 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
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 (2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium?
The IUPAC name of (2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium (CID 4919485) is (2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium.
What is the SMILES notation for (2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium?
The canonical SMILES for (2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium is C[NH+](C)Cc1c([NH3+])cccc1O.
What is the InChIKey of (2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium?
The InChIKey is NRAASMVLNXWEEF-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H14N2O/c1-11(2)6-7-8(10)4-3-5-9(7)12/h3-5,12H,6,10H2,1-2H3/p+2.
What are the key properties of (2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium?
(2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium has a molecular weight of 168.24 g/mol, XLogP of -1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azaniumyl-6-hydroxyphenyl)methyl-dimethylazanium is sourced from PubChem (CID 4919485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).