2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate

C9H18INO3 — CID 162508997

IUPAC2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate
SMILESCCN(CCO)CCOC(=O)CCI
InChIInChI=1S/C9H18INO3/c1-2-11(5-7-12)6-8-14-9(13)3-4-10/h12H,2-8H2,1H3
InChIKeyRGJPCLPMGNNQSQ-UHFFFAOYSA-N
MW315.15 g/mol
LogP0.67
Rot. Bonds8

About 2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate

2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate (PubChem CID 162508997) has the molecular formula C9H18INO3 and a molecular weight of 315.15 g/mol. Its IUPAC name is 2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate.

Molecular Properties

Compound Name2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate
PubChem CID162508997
Molecular FormulaC9H18INO3
Molecular Weight315.15 g/mol
Exact Mass315.03
IUPAC Name2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate
SMILESCCN(CCO)CCOC(=O)CCI
InChIInChI=1S/C9H18INO3/c1-2-11(5-7-12)6-8-14-9(13)3-4-10/h12H,2-8H2,1H3
InChIKeyRGJPCLPMGNNQSQ-UHFFFAOYSA-N
XLogP0.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-iodoethyl 3-[2-hydroxyethyl(methyl)amino]propanoate
CID 171562584
2-(diethylamino)ethyl pentanoate
CID 14795466
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
2-(diethylamino)ethyl propanoate;hydrochloride
CID 141390423
butyl 3-iodopropanoate
CID 21163188
3-[ethyl(2-hydroxyethyl)amino]propanamide
CID 39248219
2-(diethylamino)ethyl 4-(methylamino)-4-oxobutanoate
CID 142778230
ethyl 3-iodopropanoate
CID 10911297
2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
2-[2-hydroxyethyl(methyl)amino]ethyl propanoate
CID 123682095
[3-[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659271

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate?
The IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate (CID 162508997) is 2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate.
What is the SMILES notation for 2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate?
The canonical SMILES for 2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate is CCN(CCO)CCOC(=O)CCI.
What is the InChIKey of 2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate?
The InChIKey is RGJPCLPMGNNQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18INO3/c1-2-11(5-7-12)6-8-14-9(13)3-4-10/h12H,2-8H2,1H3.
What are the key properties of 2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate?
2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate has a molecular weight of 315.15 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-hydroxyethyl)amino]ethyl 3-iodopropanoate is sourced from PubChem (CID 162508997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).