[3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane

C14H23IN2O2 — CID 23621882

IUPAC[3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane
SMILESCCNC(=O)Oc1cccc(N(CC)CC)c1.CI
InChIInChI=1S/C13H20N2O2.CH3I/c1-4-14-13(16)17-12-9-7-8-11(10-12)15(5-2)6-3;1-2/h7-10H,4-6H2,1-3H3,(H,14,16);1H3
InChIKeyAGNSMLALOALUPK-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.69
Rot. Bonds5

About [3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane

[3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane (PubChem CID 23621882) has the molecular formula C14H23IN2O2 and a molecular weight of 378.25 g/mol. Its IUPAC name is [3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane.

Molecular Properties

Compound Name[3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane
PubChem CID23621882
Molecular FormulaC14H23IN2O2
Molecular Weight378.25 g/mol
Exact Mass378.08
IUPAC Name[3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane
SMILESCCNC(=O)Oc1cccc(N(CC)CC)c1.CI
InChIInChI=1S/C13H20N2O2.CH3I/c1-4-14-13(16)17-12-9-7-8-11(10-12)15(5-2)6-3;1-2/h7-10H,4-6H2,1-3H3,(H,14,16);1H3
InChIKeyAGNSMLALOALUPK-UHFFFAOYSA-N
XLogP3.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane?
The IUPAC name of [3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane (CID 23621882) is [3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane.
What is the SMILES notation for [3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane?
The canonical SMILES for [3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane is CCNC(=O)Oc1cccc(N(CC)CC)c1.CI.
What is the InChIKey of [3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane?
The InChIKey is AGNSMLALOALUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.CH3I/c1-4-14-13(16)17-12-9-7-8-11(10-12)15(5-2)6-3;1-2/h7-10H,4-6H2,1-3H3,(H,14,16);1H3.
What are the key properties of [3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane?
[3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane has a molecular weight of 378.25 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane is sourced from PubChem (CID 23621882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).