2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate

C9H18BrNO4 — CID 162508602

IUPAC2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCN(CCO)CCO
InChIInChI=1S/C9H18BrNO4/c1-8(10)9(14)15-7-4-11(2-5-12)3-6-13/h8,12-13H,2-7H2,1H3
InChIKeyNWNHEXKBZQYZDG-UHFFFAOYSA-N
MW284.15 g/mol
LogP-0.40
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate

2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate (PubChem CID 162508602) has the molecular formula C9H18BrNO4 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate
PubChem CID162508602
Molecular FormulaC9H18BrNO4
Molecular Weight284.15 g/mol
Exact Mass283.04
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCN(CCO)CCO
InChIInChI=1S/C9H18BrNO4/c1-8(10)9(14)15-7-4-11(2-5-12)3-6-13/h8,12-13H,2-7H2,1H3
InChIKeyNWNHEXKBZQYZDG-UHFFFAOYSA-N
XLogP-0.40
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromopropanoyloxy)propyl 2-bromopropanoate
CID 87557044
2-[bis(2-propan-2-yloxyethyl)amino]ethanol
CID 138492031
2-bromopropanoyloxymethyl 2-bromopropanoate
CID 146451354
methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate
CID 81099922
ethyl (2R)-2-bromopropanoate
CID 7003709
2-[dodecyl(2-hydroxyethyl)amino]ethyl acetate
CID 138394684
2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate
CID 142901861
2-[bis(2-hydroxyethyl)amino]ethanol;2-hydroxypropanoic acid;titanium
CID 87438440
2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate
CID 137491943
2-[2-hydroxyethyl(2-propan-2-yloxyethyl)amino]acetic acid
CID 122500414
2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate
CID 58882718
2-[bis[2-(2-bromoacetyl)oxyethyl]amino]ethyl 2-bromoacetate
CID 163978517

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate (CID 162508602) is 2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate is CC(Br)C(=O)OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate?
The InChIKey is NWNHEXKBZQYZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO4/c1-8(10)9(14)15-7-4-11(2-5-12)3-6-13/h8,12-13H,2-7H2,1H3.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate?
2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate has a molecular weight of 284.15 g/mol, XLogP of -0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate is sourced from PubChem (CID 162508602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).