ethyl N,N-bis(2-chloropropyl)carbamate

C9H17Cl2NO2 — CID 21754

IUPACethyl N,N-bis(2-chloropropyl)carbamate
SMILESCCOC(=O)N(CC(C)Cl)CC(C)Cl
InChIInChI=1S/C9H17Cl2NO2/c1-4-14-9(13)12(5-7(2)10)6-8(3)11/h7-8H,4-6H2,1-3H3
InChIKeyAMZPPCYQXDTKCJ-UHFFFAOYSA-N
MW242.15 g/mol
LogP2.70
Rot. Bonds5

About ethyl N,N-bis(2-chloropropyl)carbamate

ethyl N,N-bis(2-chloropropyl)carbamate (PubChem CID 21754) has the molecular formula C9H17Cl2NO2 and a molecular weight of 242.15 g/mol. Its IUPAC name is ethyl N,N-bis(2-chloropropyl)carbamate.

Molecular Properties

Compound Nameethyl N,N-bis(2-chloropropyl)carbamate
PubChem CID21754
Molecular FormulaC9H17Cl2NO2
Molecular Weight242.15 g/mol
Exact Mass241.06
IUPAC Nameethyl N,N-bis(2-chloropropyl)carbamate
SMILESCCOC(=O)N(CC(C)Cl)CC(C)Cl
InChIInChI=1S/C9H17Cl2NO2/c1-4-14-9(13)12(5-7(2)10)6-8(3)11/h7-8H,4-6H2,1-3H3
InChIKeyAMZPPCYQXDTKCJ-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

Carbamic acid, bis(2-chloroethyl)-, ethyl ester
CID 21635
N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
1-chloroethyl N,N-diethylcarbamate
CID 13718502
propyl N,N-bis(2-chloroethyl)carbamate
CID 134854566
butyl N,N-bis(2-chloroethyl)carbamate
CID 231269
Ethyl(2-chloroethyl)(2-methylpropanoyl)carbamate
CID 274100
2,2,2-trichloroethyl N-butyl-N-propylcarbamate
CID 89281606
1-Chloroethyl 1-ethylpiperidin-1-ium-1-carboxylate chloride
CID 134892134
butan-2-yl N,N-bis(2-chloroethyl)carbamate
CID 231270
2-trimethylsilylethyl N,N-bis(2-chloroethyl)carbamate
CID 329433
Ethyl(2-chloroethyl)propanoylcarbamate
CID 291900
ethyl N-(2-chloroethyl)-N-ethylcarbamate
CID 12238081

Frequently Asked Questions

What is the IUPAC name of ethyl N,N-bis(2-chloropropyl)carbamate?
The IUPAC name of ethyl N,N-bis(2-chloropropyl)carbamate (CID 21754) is ethyl N,N-bis(2-chloropropyl)carbamate.
What is the SMILES notation for ethyl N,N-bis(2-chloropropyl)carbamate?
The canonical SMILES for ethyl N,N-bis(2-chloropropyl)carbamate is CCOC(=O)N(CC(C)Cl)CC(C)Cl.
What is the InChIKey of ethyl N,N-bis(2-chloropropyl)carbamate?
The InChIKey is AMZPPCYQXDTKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2NO2/c1-4-14-9(13)12(5-7(2)10)6-8(3)11/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl N,N-bis(2-chloropropyl)carbamate?
ethyl N,N-bis(2-chloropropyl)carbamate has a molecular weight of 242.15 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-bis(2-chloropropyl)carbamate is sourced from PubChem (CID 21754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).