tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane

C12H26ClNO2 — CID 143373887

IUPACtert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane
SMILESCC.CCCN(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20ClNO2.C2H6/c1-5-7-12(8-6-11)9(13)14-10(2,3)4;1-2/h5-8H2,1-4H3;1-2H3
InChIKeyMVAICJAUQKURTH-UHFFFAOYSA-N
MW251.80 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane

tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane (PubChem CID 143373887) has the molecular formula C12H26ClNO2 and a molecular weight of 251.80 g/mol. Its IUPAC name is tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane
PubChem CID143373887
Molecular FormulaC12H26ClNO2
Molecular Weight251.80 g/mol
Exact Mass251.17
IUPAC Nametert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane
SMILESCC.CCCN(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20ClNO2.C2H6/c1-5-7-12(8-6-11)9(13)14-10(2,3)4;1-2/h5-8H2,1-4H3;1-2H3
InChIKeyMVAICJAUQKURTH-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane?
The IUPAC name of tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane (CID 143373887) is tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane.
What is the SMILES notation for tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane?
The canonical SMILES for tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane is CC.CCCN(CCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane?
The InChIKey is MVAICJAUQKURTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO2.C2H6/c1-5-7-12(8-6-11)9(13)14-10(2,3)4;1-2/h5-8H2,1-4H3;1-2H3.
What are the key properties of tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane?
tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane has a molecular weight of 251.80 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane is sourced from PubChem (CID 143373887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).