1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium

C13H21N2O2+ — CID 23037472

IUPAC1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(C)c1cccc(OC(N)=O)c1
InChIInChI=1S/C13H20N2O2/c1-5-15(3,4)10(2)11-7-6-8-12(9-11)17-13(14)16/h6-10H,5H2,1-4H3,(H-,14,16)/p+1
InChIKeyQMKMVVNBJWMLKR-UHFFFAOYSA-O
MW237.32 g/mol
LogP2.30
Rot. Bonds4

About 1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium

1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium (PubChem CID 23037472) has the molecular formula C13H21N2O2+ and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium
PubChem CID23037472
Molecular FormulaC13H21N2O2+
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(C)c1cccc(OC(N)=O)c1
InChIInChI=1S/C13H20N2O2/c1-5-15(3,4)10(2)11-7-6-8-12(9-11)17-13(14)16/h6-10H,5H2,1-4H3,(H-,14,16)/p+1
InChIKeyQMKMVVNBJWMLKR-UHFFFAOYSA-O
XLogP2.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-(difluoromethyl)phenyl] carbamate
CID 69370521
[3-[methyl(propan-2-yl)phosphoryl]phenyl] carbamate
CID 175354358
[3-(dimethylamino)phenyl] carbamate
CID 23622089
2-chloro-2-(3-propan-2-yloxyphenyl)acetamide
CID 62226246
(3-propan-2-ylphenyl) N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59994554
[3-(2,2-dimethylpropylsulfanyl)phenyl] carbamate
CID 175354400
butane;phenyl carbamate
CID 145076324
[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate;hydron
CID 23160019
3-(ethylamino)-3-(3-propan-2-yloxyphenyl)propanamide
CID 65233677
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
methyl 3-carbamoyloxybenzoate
CID 795113

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium?
The IUPAC name of 1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium (CID 23037472) is 1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium.
What is the SMILES notation for 1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium?
The canonical SMILES for 1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium is CC[N+](C)(C)C(C)c1cccc(OC(N)=O)c1.
What is the InChIKey of 1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium?
The InChIKey is QMKMVVNBJWMLKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2O2/c1-5-15(3,4)10(2)11-7-6-8-12(9-11)17-13(14)16/h6-10H,5H2,1-4H3,(H-,14,16)/p+1.
What are the key properties of 1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium?
1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium has a molecular weight of 237.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamoyloxyphenyl)ethyl-ethyl-dimethylazanium is sourced from PubChem (CID 23037472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).