tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate

C11H23ClN2O2 — CID 134583001

IUPACtert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate
SMILESCN(CCCl)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23ClN2O2/c1-11(2,3)16-10(15)14(5)9-8-13(4)7-6-12/h6-9H2,1-5H3
InChIKeyBUQHISAAPYWIFC-UHFFFAOYSA-N
MW250.77 g/mol
LogP2.02
Rot. Bonds5

About tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate (PubChem CID 134583001) has the molecular formula C11H23ClN2O2 and a molecular weight of 250.77 g/mol. Its IUPAC name is tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate
PubChem CID134583001
Molecular FormulaC11H23ClN2O2
Molecular Weight250.77 g/mol
Exact Mass250.14
IUPAC Nametert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate
SMILESCN(CCCl)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23ClN2O2/c1-11(2,3)16-10(15)14(5)9-8-13(4)7-6-12/h6-9H2,1-5H3
InChIKeyBUQHISAAPYWIFC-UHFFFAOYSA-N
XLogP2.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
Tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate
CID 15829156
tert-butyl N-(2-((chlorocarbonyl)(methyl)amino)ethyl)-N-methylcarbamate
CID 20716168
tert-Butyl 4-(2-chloroethyl)piperazinecarboxylate
CID 22106269
tert-Butyl 4-(3-chloropropyl)piperazine-1-carboxylate
CID 53412057
tert-Butyl N-(2-chloroethyl)-N-methylcarbamate
CID 59840485
tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate
CID 107491184
tert-butyl N-[2-[carbonochloridoyl(propan-2-yl)amino]ethyl]-N-propan-2-ylcarbamate
CID 20716167
tert-butyl N-[2-(diethylamino)ethyl]-N-methylcarbamate
CID 20736571
tert-butyl N-(2-chloroethyl)-N-propylcarbamate
CID 23067679
tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-ethylcarbamate
CID 23533962
tert-butyl N-[2-[1-chloroethoxycarbonyl(ethyl)amino]ethyl]-N-methylcarbamate
CID 58820602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate (CID 134583001) is tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate is CN(CCCl)CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate?
The InChIKey is BUQHISAAPYWIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN2O2/c1-11(2,3)16-10(15)14(5)9-8-13(4)7-6-12/h6-9H2,1-5H3.
What are the key properties of tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 250.77 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-chloroethyl(methyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 134583001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).