tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane

C11H23Cl2NO2 — CID 144802067

IUPACtert-butyl N,N-bis(2-chloroethyl)carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N(CCCl)CCCl
InChIInChI=1S/C9H17Cl2NO2.C2H6/c1-9(2,3)14-8(13)12(6-4-10)7-5-11;1-2/h4-7H2,1-3H3;1-2H3
InChIKeySTKQVQFIXRGOGV-UHFFFAOYSA-N
MW272.22 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane

tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane (PubChem CID 144802067) has the molecular formula C11H23Cl2NO2 and a molecular weight of 272.22 g/mol. Its IUPAC name is tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N,N-bis(2-chloroethyl)carbamate;ethane
PubChem CID144802067
Molecular FormulaC11H23Cl2NO2
Molecular Weight272.22 g/mol
Exact Mass271.11
IUPAC Nametert-butyl N,N-bis(2-chloroethyl)carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N(CCCl)CCCl
InChIInChI=1S/C9H17Cl2NO2.C2H6/c1-9(2,3)14-8(13)12(6-4-10)7-5-11;1-2/h4-7H2,1-3H3;1-2H3
InChIKeySTKQVQFIXRGOGV-UHFFFAOYSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (3-chloropropyl)methylcarbamate
CID 14194551
Carbamic acid, bis(2-chloropropyl)-, ethyl ester
CID 21754
N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
tert-Butyl 4-(2-chloroethyl)piperazinecarboxylate
CID 22106269
tert-Butyl N-(2-chloroethyl)-N-methylcarbamate
CID 59840485
tert-butyl N-(2-chloroethyl)-N-cyclopropylcarbamate
CID 114293371
propyl N,N-bis(2-chloroethyl)carbamate
CID 134854566
tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
CID 139250494
butyl N,N-bis(2-chloroethyl)carbamate
CID 231269
tert-Butyl N-[N,N-bis(2-chloroethyl)sulfamoyl]-N-(2-chloroethyl)carbamate
CID 139077375
tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate
CID 107491184
tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 107492151

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane?
The IUPAC name of tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane (CID 144802067) is tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane.
What is the SMILES notation for tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane?
The canonical SMILES for tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane is CC.CC(C)(C)OC(=O)N(CCCl)CCCl.
What is the InChIKey of tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane?
The InChIKey is STKQVQFIXRGOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2NO2.C2H6/c1-9(2,3)14-8(13)12(6-4-10)7-5-11;1-2/h4-7H2,1-3H3;1-2H3.
What are the key properties of tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane?
tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane has a molecular weight of 272.22 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane is sourced from PubChem (CID 144802067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).