2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate

C19H42N2O9 — CID 142901861

IUPAC2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate
SMILESCC(=O)OCCN(CCO)CCO.CC(=O)OCCO.CCOC(C)=O.CN(C)C
InChIInChI=1S/C8H17NO4.C4H8O3.C4H8O2.C3H9N/c1-8(12)13-7-4-9(2-5-10)3-6-11;1-4(6)7-3-2-5;1-3-6-4(2)5;1-4(2)3/h10-11H,2-7H2,1H3;5H,2-3H2,1H3;3H2,1-2H3;1-3H3
InChIKeyBQTVQUVCOORJNT-UHFFFAOYSA-N
MW442.55 g/mol
LogP-0.87
Rot. Bonds10

About 2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate

2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate (PubChem CID 142901861) has the molecular formula C19H42N2O9 and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate
PubChem CID142901861
Molecular FormulaC19H42N2O9
Molecular Weight442.55 g/mol
Exact Mass442.29
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate
SMILESCC(=O)OCCN(CCO)CCO.CC(=O)OCCO.CCOC(C)=O.CN(C)C
InChIInChI=1S/C8H17NO4.C4H8O3.C4H8O2.C3H9N/c1-8(12)13-7-4-9(2-5-10)3-6-11;1-4(6)7-3-2-5;1-3-6-4(2)5;1-4(2)3/h10-11H,2-7H2,1H3;5H,2-3H2,1H3;3H2,1-2H3;1-3H3
InChIKeyBQTVQUVCOORJNT-UHFFFAOYSA-N
XLogP-0.87
TPSA146.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-[dodecyl(2-hydroxyethyl)amino]ethyl acetate
CID 138394684
2-[2-dodecoxyethyl(2-hydroxyethyl)amino]ethyl acetate
CID 150039570
2-[2-acetyloxyethyl-[3-[bis(2-acetyloxyethyl)amino]propyl]amino]ethyl acetate
CID 57261073
2-[bis(2-hydroxyethyl)amino]ethanol;ethyl carbamate
CID 174889330
2-ethoxyethanol;ethyl acetate
CID 22463789
cyclohexane;N,N-dimethylmethanamine;ethyl acetate
CID 166691993
2-[2-acetyloxyethyl-[2-[2-(ethoxymethoxy)ethoxy]ethyl]amino]ethyl acetate
CID 150794446
ethanol;ethyl acetate
CID 173022006
2-[2-acetyloxyethyl(methyl)amino]ethyl propanoate;ethane
CID 142272476
ethane;2-[methyl(propyl)amino]ethyl acetate
CID 143043646
ethyl acetate;2-hydroxyethyl prop-2-enoate
CID 161101194
ethanol;ethyl acetate;hydrate
CID 86601158

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate (CID 142901861) is 2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate is CC(=O)OCCN(CCO)CCO.CC(=O)OCCO.CCOC(C)=O.CN(C)C.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate?
The InChIKey is BQTVQUVCOORJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4.C4H8O3.C4H8O2.C3H9N/c1-8(12)13-7-4-9(2-5-10)3-6-11;1-4(6)7-3-2-5;1-3-6-4(2)5;1-4(2)3/h10-11H,2-7H2,1H3;5H,2-3H2,1H3;3H2,1-2H3;1-3H3.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate?
2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate has a molecular weight of 442.55 g/mol, XLogP of -0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethyl acetate;N,N-dimethylmethanamine;ethyl acetate;2-hydroxyethyl acetate is sourced from PubChem (CID 142901861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).