propyl N,N-bis(2-chloroethyl)carbamate

C8H15Cl2NO2 — CID 134854566

IUPACpropyl N,N-bis(2-chloroethyl)carbamate
SMILESCCCOC(=O)N(CCCl)CCCl
InChIInChI=1S/C8H15Cl2NO2/c1-2-7-13-8(12)11(5-3-9)6-4-10/h2-7H2,1H3
InChIKeyVMFJZJGSQFZCMM-UHFFFAOYSA-N
MW228.12 g/mol
LogP2.31
Rot. Bonds6

About propyl N,N-bis(2-chloroethyl)carbamate

propyl N,N-bis(2-chloroethyl)carbamate (PubChem CID 134854566) has the molecular formula C8H15Cl2NO2 and a molecular weight of 228.12 g/mol. Its IUPAC name is propyl N,N-bis(2-chloroethyl)carbamate.

Molecular Properties

Compound Namepropyl N,N-bis(2-chloroethyl)carbamate
PubChem CID134854566
Molecular FormulaC8H15Cl2NO2
Molecular Weight228.12 g/mol
Exact Mass227.05
IUPAC Namepropyl N,N-bis(2-chloroethyl)carbamate
SMILESCCCOC(=O)N(CCCl)CCCl
InChIInChI=1S/C8H15Cl2NO2/c1-2-7-13-8(12)11(5-3-9)6-4-10/h2-7H2,1H3
InChIKeyVMFJZJGSQFZCMM-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 52.31
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
Carbamic acid, bis(2-chloropropyl)-, ethyl ester
CID 21754
Carbamic acid, diethyl-, 2-chloroethyl ester
CID 30176
N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
methyl N,N-bis(2-chloroethyl)carbamate
CID 327143
1-chloroethyl N,N-diethylcarbamate
CID 13718502
butyl N,N-bis(2-chloroethyl)carbamate
CID 231269
butan-2-yl N,N-bis(2-chloroethyl)carbamate
CID 231270
Ethyl(2-chloroethyl)propanoylcarbamate
CID 291900
methyl N-(2-chloroethyl)-N-ethylcarbamate
CID 12238076
ethyl N-(2-chloroethyl)-N-ethylcarbamate
CID 12238081
Ethyl (2-chloroethyl)-n-butylcarbamate
CID 12238083

Frequently Asked Questions

What is the IUPAC name of propyl N,N-bis(2-chloroethyl)carbamate?
The IUPAC name of propyl N,N-bis(2-chloroethyl)carbamate (CID 134854566) is propyl N,N-bis(2-chloroethyl)carbamate.
What is the SMILES notation for propyl N,N-bis(2-chloroethyl)carbamate?
The canonical SMILES for propyl N,N-bis(2-chloroethyl)carbamate is CCCOC(=O)N(CCCl)CCCl.
What is the InChIKey of propyl N,N-bis(2-chloroethyl)carbamate?
The InChIKey is VMFJZJGSQFZCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15Cl2NO2/c1-2-7-13-8(12)11(5-3-9)6-4-10/h2-7H2,1H3.
What are the key properties of propyl N,N-bis(2-chloroethyl)carbamate?
propyl N,N-bis(2-chloroethyl)carbamate has a molecular weight of 228.12 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N,N-bis(2-chloroethyl)carbamate is sourced from PubChem (CID 134854566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).