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

C9H17Cl2NO2 — CID 11230235

IUPACtert-butyl N,N-bis(2-chloroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCl)CCCl
InChIInChI=1S/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3
InChIKeyFQZLNQAUUMSUHT-UHFFFAOYSA-N
MW242.15 g/mol
LogP2.70
Rot. Bonds4

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

tert-butyl N,N-bis(2-chloroethyl)carbamate (PubChem CID 11230235) has the molecular formula C9H17Cl2NO2 and a molecular weight of 242.15 g/mol. Its IUPAC name is tert-butyl N,N-bis(2-chloroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis(2-chloroethyl)carbamate
PubChem CID11230235
Molecular FormulaC9H17Cl2NO2
Molecular Weight242.15 g/mol
Exact Mass241.06
IUPAC Nametert-butyl N,N-bis(2-chloroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCl)CCCl
InChIInChI=1S/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3
InChIKeyFQZLNQAUUMSUHT-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 52.70
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
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
butan-2-yl N,N-bis(2-chloroethyl)carbamate
CID 231270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis(2-chloroethyl)carbamate?
The IUPAC name of tert-butyl N,N-bis(2-chloroethyl)carbamate (CID 11230235) is tert-butyl N,N-bis(2-chloroethyl)carbamate.
What is the SMILES notation for tert-butyl N,N-bis(2-chloroethyl)carbamate?
The canonical SMILES for tert-butyl N,N-bis(2-chloroethyl)carbamate is CC(C)(C)OC(=O)N(CCCl)CCCl.
What is the InChIKey of tert-butyl N,N-bis(2-chloroethyl)carbamate?
The InChIKey is FQZLNQAUUMSUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3.
What are the key properties of tert-butyl N,N-bis(2-chloroethyl)carbamate?
tert-butyl N,N-bis(2-chloroethyl)carbamate has a molecular weight of 242.15 g/mol, XLogP of 2.70, 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 is sourced from PubChem (CID 11230235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).