2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane

C9H19ClINO2 — CID 159717423

IUPAC2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane
SMILESCCN(CCCl)CCOC(C)=O.CI
InChIInChI=1S/C8H16ClNO2.CH3I/c1-3-10(5-4-9)6-7-12-8(2)11;1-2/h3-7H2,1-2H3;1H3
InChIKeyMZPKQFBGMQBQGE-UHFFFAOYSA-N
MW335.61 g/mol
LogP2.16
Rot. Bonds6

About 2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane

2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane (PubChem CID 159717423) has the molecular formula C9H19ClINO2 and a molecular weight of 335.61 g/mol. Its IUPAC name is 2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane.

Molecular Properties

Compound Name2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane
PubChem CID159717423
Molecular FormulaC9H19ClINO2
Molecular Weight335.61 g/mol
Exact Mass335.01
IUPAC Name2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane
SMILESCCN(CCCl)CCOC(C)=O.CI
InChIInChI=1S/C8H16ClNO2.CH3I/c1-3-10(5-4-9)6-7-12-8(2)11;1-2/h3-7H2,1-2H3;1H3
InChIKeyMZPKQFBGMQBQGE-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.61
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-acetyloxyethyl-[3-[bis(2-acetyloxyethyl)amino]propyl]amino]ethyl acetate
CID 57261073
chloromethyl 2-(diethylamino)ethyl carbonate
CID 54133141
2-[2-acetyloxyethyl-[2-[2-(ethoxymethoxy)ethoxy]ethyl]amino]ethyl acetate
CID 150794446
dichloromethane;N,N-diethylethanamine;ethyl acetate;methanol
CID 22169411
2-chloro-N,N-diethylethanamine;hypochlorous acid
CID 19898497
ethane;2-[methyl(propyl)amino]ethyl acetate
CID 143043646
2-[bis(2-chloroethyl)amino]ethyl hexanoate
CID 14580000
2-[2-chloroethyl(ethyl)amino]ethanol;hydrochloride
CID 24837985
3-chloropropyl acetate;phosphane
CID 88684700
2-(diethylamino)ethyl propanoate;hydrochloride
CID 141390423
2-[2-acetyloxyethyl(methyl)amino]ethyl propanoate;ethane
CID 142272476
2-(diethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161237625

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane?
The IUPAC name of 2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane (CID 159717423) is 2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane.
What is the SMILES notation for 2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane?
The canonical SMILES for 2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane is CCN(CCCl)CCOC(C)=O.CI.
What is the InChIKey of 2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane?
The InChIKey is MZPKQFBGMQBQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2.CH3I/c1-3-10(5-4-9)6-7-12-8(2)11;1-2/h3-7H2,1-2H3;1H3.
What are the key properties of 2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane?
2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane has a molecular weight of 335.61 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloroethyl(ethyl)amino]ethyl acetate;iodomethane is sourced from PubChem (CID 159717423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).