trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride

C12H19ClN2O2 — CID 21397606

IUPACtrimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride
SMILESCc1ccccc1OC(=O)NC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C12H18N2O2.ClH/c1-10-7-5-6-8-11(10)16-12(15)13-9-14(2,3)4;/h5-8H,9H2,1-4H3;1H
InChIKeyCLQKUYDLXFJSJZ-UHFFFAOYSA-N
MW258.75 g/mol
LogP-1.25
Rot. Bonds3

About trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride

trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride (PubChem CID 21397606) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride
PubChem CID21397606
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Nametrimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride
SMILESCc1ccccc1OC(=O)NC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C12H18N2O2.ClH/c1-10-7-5-6-8-11(10)16-12(15)13-9-14(2,3)4;/h5-8H,9H2,1-4H3;1H
InChIKeyCLQKUYDLXFJSJZ-UHFFFAOYSA-N
XLogP-1.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
CID 4683579
(2-methylphenyl) N-(2-cyanoethyl)carbamate
CID 116819846
(2-methylphenyl) N-(1-hydroxyethyl)carbamate
CID 175546454
(2-methylphenyl) N-pyridin-2-ylcarbamate
CID 127542519
(2,3-dimethylphenyl) N-ethylcarbamate
CID 127545689
(2-methylphenyl) 2-(propanoylamino)acetate
CID 110670244
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
(2-methylphenyl) N-[(4-nitrophenoxy)methyl]carbamate
CID 21397611
triethylsilyl N-(2-methylphenoxy)carbonyliminocarbamate
CID 140646248
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride?
The IUPAC name of trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride (CID 21397606) is trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride.
What is the SMILES notation for trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride?
The canonical SMILES for trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride is Cc1ccccc1OC(=O)NC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride?
The InChIKey is CLQKUYDLXFJSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.ClH/c1-10-7-5-6-8-11(10)16-12(15)13-9-14(2,3)4;/h5-8H,9H2,1-4H3;1H.
What are the key properties of trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride?
trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride has a molecular weight of 258.75 g/mol, XLogP of -1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(2-methylphenoxy)carbonylamino]methyl]azanium chloride is sourced from PubChem (CID 21397606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).