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

C10H20ClNO2 — CID 23067679

IUPACtert-butyl N-(2-chloroethyl)-N-propylcarbamate
SMILESCCCN(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20ClNO2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h5-8H2,1-4H3
InChIKeyVITSMQYZMXRWQR-UHFFFAOYSA-N
MW221.73 g/mol
LogP2.87
Rot. Bonds4

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

tert-butyl N-(2-chloroethyl)-N-propylcarbamate (PubChem CID 23067679) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is tert-butyl N-(2-chloroethyl)-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloroethyl)-N-propylcarbamate
PubChem CID23067679
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Nametert-butyl N-(2-chloroethyl)-N-propylcarbamate
SMILESCCCN(CCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20ClNO2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h5-8H2,1-4H3
InChIKeyVITSMQYZMXRWQR-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 52.87
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
Tert-butyl 3-chloro-3-methyl-azetidine-1-carboxylate
CID 135394870
tert-Butyl (3-chloropropyl)((tributylstannyl)methyl)carbamate
CID 72734244
tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
CID 139250494
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
Ethyl (2-chloroethyl)-n-butylcarbamate
CID 12238083

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloroethyl)-N-propylcarbamate?
The IUPAC name of tert-butyl N-(2-chloroethyl)-N-propylcarbamate (CID 23067679) is tert-butyl N-(2-chloroethyl)-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-(2-chloroethyl)-N-propylcarbamate?
The canonical SMILES for tert-butyl N-(2-chloroethyl)-N-propylcarbamate is CCCN(CCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-chloroethyl)-N-propylcarbamate?
The InChIKey is VITSMQYZMXRWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO2/c1-5-7-12(8-6-11)9(13)14-10(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl N-(2-chloroethyl)-N-propylcarbamate?
tert-butyl N-(2-chloroethyl)-N-propylcarbamate has a molecular weight of 221.73 g/mol, XLogP of 2.87, 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-propylcarbamate is sourced from PubChem (CID 23067679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).