2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine

C9H23NO4 — CID 158653740

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine
SMILESCCNCC.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H11N/c6-1-5(2-7,3-8)4-9;1-3-5-4-2/h6-9H,1-4H2;5H,3-4H2,1-2H3
InChIKeyIBWHMDFBMQCTMB-UHFFFAOYSA-N
MW209.29 g/mol
LogP-1.44
Rot. Bonds6

About 2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine

2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine (PubChem CID 158653740) has the molecular formula C9H23NO4 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine
PubChem CID158653740
Molecular FormulaC9H23NO4
Molecular Weight209.29 g/mol
Exact Mass209.16
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine
SMILESCCNCC.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C4H11N/c6-1-5(2-7,3-8)4-9;1-3-5-4-2/h6-9H,1-4H2;5H,3-4H2,1-2H3
InChIKeyIBWHMDFBMQCTMB-UHFFFAOYSA-N
XLogP-1.44
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,2-13C2)ethyl(1,2-13C2)ethanamine
CID 71309791
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylpropane
CID 157350267
N-ethylethanamine;titanium(4+)
CID 21151065
N-ethylethanamine;platinum
CID 88506582
N-ethylethanamine;yttrium
CID 174702634
N-ethylethanamine;λ2-plumbane
CID 174566138
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);zinc
CID 175286954
cerium;N-ethylethanamine
CID 174691303
actinium;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 18715964
2,2-bis(hydroxymethyl)propane-1,3-diol;chloroethane;dihydroxy(oxo)phosphanium
CID 88829680
N-ethylethanamine;tris(hydroxymethyl)-methylazanium
CID 172747239

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine (CID 158653740) is 2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine is CCNCC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine?
The InChIKey is IBWHMDFBMQCTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C4H11N/c6-1-5(2-7,3-8)4-9;1-3-5-4-2/h6-9H,1-4H2;5H,3-4H2,1-2H3.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine?
2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine has a molecular weight of 209.29 g/mol, XLogP of -1.44, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;N-ethylethanamine is sourced from PubChem (CID 158653740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).