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

C13H20IN2O2- — CID 23621293

IUPACN-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane
SMILESCCN(CC)c1cccc(N(C)C(=O)[O-])c1.CI
InChIInChI=1S/C12H18N2O2.CH3I/c1-4-14(5-2)11-8-6-7-10(9-11)13(3)12(15)16;1-2/h6-9H,4-5H2,1-3H3,(H,15,16);1H3/p-1
InChIKeyMSYPSSBQUYNODH-UHFFFAOYSA-M
MW363.22 g/mol
LogP2.36
Rot. Bonds4

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

N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane (PubChem CID 23621293) has the molecular formula C13H20IN2O2- and a molecular weight of 363.22 g/mol. Its IUPAC name is N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane.

Molecular Properties

Compound NameN-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane
PubChem CID23621293
Molecular FormulaC13H20IN2O2-
Molecular Weight363.22 g/mol
Exact Mass363.06
IUPAC NameN-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane
SMILESCCN(CC)c1cccc(N(C)C(=O)[O-])c1.CI
InChIInChI=1S/C12H18N2O2.CH3I/c1-4-14(5-2)11-8-6-7-10(9-11)13(3)12(15)16;1-2/h6-9H,4-5H2,1-3H3,(H,15,16);1H3/p-1
InChIKeyMSYPSSBQUYNODH-UHFFFAOYSA-M
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
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 N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane?
The IUPAC name of N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane (CID 23621293) is N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane.
What is the SMILES notation for N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane?
The canonical SMILES for N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane is CCN(CC)c1cccc(N(C)C(=O)[O-])c1.CI.
What is the InChIKey of N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane?
The InChIKey is MSYPSSBQUYNODH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O2.CH3I/c1-4-14(5-2)11-8-6-7-10(9-11)13(3)12(15)16;1-2/h6-9H,4-5H2,1-3H3,(H,15,16);1H3/p-1.
What are the key properties of N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane?
N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane has a molecular weight of 363.22 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)phenyl]-N-methylcarbamate;iodomethane is sourced from PubChem (CID 23621293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).