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

C10H19Cl2NO2 — CID 58913381

IUPACtert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate
SMILESCC(Cl)CN(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19Cl2NO2/c1-8(12)7-13(6-5-11)9(14)15-10(2,3)4/h8H,5-7H2,1-4H3
InChIKeyHJTAWTYRWQKWPR-UHFFFAOYSA-N
MW256.17 g/mol
LogP3.09
Rot. Bonds4

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

tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate (PubChem CID 58913381) has the molecular formula C10H19Cl2NO2 and a molecular weight of 256.17 g/mol. Its IUPAC name is tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate
PubChem CID58913381
Molecular FormulaC10H19Cl2NO2
Molecular Weight256.17 g/mol
Exact Mass255.08
IUPAC Nametert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate
SMILESCC(Cl)CN(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19Cl2NO2/c1-8(12)7-13(6-5-11)9(14)15-10(2,3)4/h8H,5-7H2,1-4H3
InChIKeyHJTAWTYRWQKWPR-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 53.09
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-(2-chloropropyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate (CID 58913381) is tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate is CC(Cl)CN(CCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate?
The InChIKey is HJTAWTYRWQKWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl2NO2/c1-8(12)7-13(6-5-11)9(14)15-10(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate?
tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate has a molecular weight of 256.17 g/mol, XLogP of 3.09, 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-(2-chloropropyl)carbamate is sourced from PubChem (CID 58913381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).