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

C11H22ClNO2 — CID 114293365

IUPACtert-butyl N-butyl-N-(2-chloroethyl)carbamate
SMILESCCCCN(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22ClNO2/c1-5-6-8-13(9-7-12)10(14)15-11(2,3)4/h5-9H2,1-4H3
InChIKeyXYHHZORYGVXECY-UHFFFAOYSA-N
MW235.75 g/mol
LogP3.26
Rot. Bonds5

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

tert-butyl N-butyl-N-(2-chloroethyl)carbamate (PubChem CID 114293365) has the molecular formula C11H22ClNO2 and a molecular weight of 235.75 g/mol. Its IUPAC name is tert-butyl N-butyl-N-(2-chloroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-(2-chloroethyl)carbamate
PubChem CID114293365
Molecular FormulaC11H22ClNO2
Molecular Weight235.75 g/mol
Exact Mass235.13
IUPAC Nametert-butyl N-butyl-N-(2-chloroethyl)carbamate
SMILESCCCCN(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C11H22ClNO2/c1-5-6-8-13(9-7-12)10(14)15-11(2,3)4/h5-9H2,1-4H3
InChIKeyXYHHZORYGVXECY-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.75
LogP ≤ 53.26
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 N,N-dipentylcarbamate
CID 65142743
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CID 58079640
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propyl]carbamate
CID 135248450
3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
CID 123332109
tert-butyl N-(5-oxoheptyl)-N-propylcarbamate
CID 89128098
N-butyl-N-(2-chloroethyl)propanamide
CID 63390792
tert-butyl N-(2-phosphanylethyl)-N-propylcarbamate
CID 145297430
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate
CID 129405651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-(2-chloroethyl)carbamate?
The IUPAC name of tert-butyl N-butyl-N-(2-chloroethyl)carbamate (CID 114293365) is tert-butyl N-butyl-N-(2-chloroethyl)carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-(2-chloroethyl)carbamate?
The canonical SMILES for tert-butyl N-butyl-N-(2-chloroethyl)carbamate is CCCCN(CCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butyl-N-(2-chloroethyl)carbamate?
The InChIKey is XYHHZORYGVXECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO2/c1-5-6-8-13(9-7-12)10(14)15-11(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl N-butyl-N-(2-chloroethyl)carbamate?
tert-butyl N-butyl-N-(2-chloroethyl)carbamate has a molecular weight of 235.75 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-(2-chloroethyl)carbamate is sourced from PubChem (CID 114293365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).