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Ethyl 2-[bis(2-chloroethyl)amino]propanoate

HCID 22226582
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)C(C)N(CCCl)CCCl
InChIKey
HYXUZSYKAAWLHO-UHFFFAOYSA-N
Molecular formula
C9H17Cl2NO2
Average molar mass
242.14 g/mol

Names & identifiers

Preferred name
Ethyl 2-[bis(2-chloroethyl)amino]propanoate
IUPAC
ethyl 2-[bis(2-chloroethyl)amino]propanoate

Database identifiers

PubChem CID
22226582

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
29.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
8
Heavy atoms
14
Formal charge
0
Complexity
161

Related reactions

3 records
New reaction record
HRID 154281 reaction equation
HRID 154281As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 801492 reaction equation
HRID 801492As productTest data from https://doi.org/10.1039/C8SC04228D
HRID 950529 reaction equation
HRID 950529As productValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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