[3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium

C12H18ClN2O2+ — CID 3593090

IUPAC[3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium
SMILESCN(C)C(=O)Oc1ccc(C[NH+](C)C)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-14(2)8-9-5-6-11(10(13)7-9)17-12(16)15(3)4/h5-7H,8H2,1-4H3/p+1
InChIKeyXYVQXJDCRYLKMY-UHFFFAOYSA-O
MW257.74 g/mol
LogP1.04
Rot. Bonds3

About [3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium

[3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium (PubChem CID 3593090) has the molecular formula C12H18ClN2O2+ and a molecular weight of 257.74 g/mol. Its IUPAC name is [3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium
PubChem CID3593090
Molecular FormulaC12H18ClN2O2+
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC Name[3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium
SMILESCN(C)C(=O)Oc1ccc(C[NH+](C)C)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-14(2)8-9-5-6-11(10(13)7-9)17-12(16)15(3)4/h5-7H,8H2,1-4H3/p+1
InChIKeyXYVQXJDCRYLKMY-UHFFFAOYSA-O
XLogP1.04
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium?
The IUPAC name of [3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium (CID 3593090) is [3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium.
What is the SMILES notation for [3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium?
The canonical SMILES for [3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium is CN(C)C(=O)Oc1ccc(C[NH+](C)C)cc1Cl.
What is the InChIKey of [3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium?
The InChIKey is XYVQXJDCRYLKMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17ClN2O2/c1-14(2)8-9-5-6-11(10(13)7-9)17-12(16)15(3)4/h5-7H,8H2,1-4H3/p+1.
What are the key properties of [3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium?
[3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium has a molecular weight of 257.74 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium is sourced from PubChem (CID 3593090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).