2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol

C9H19NO2 — CID 22892476

IUPAC2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol
SMILESC=CCNCC(CC)(CO)CO
InChIInChI=1S/C9H19NO2/c1-3-5-10-6-9(4-2,7-11)8-12/h3,10-12H,1,4-8H2,2H3
InChIKeyXBRNBHMWWPYPOT-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.14
Rot. Bonds7

About 2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol

2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol (PubChem CID 22892476) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol
PubChem CID22892476
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol
SMILESC=CCNCC(CC)(CO)CO
InChIInChI=1S/C9H19NO2/c1-3-5-10-6-9(4-2,7-11)8-12/h3,10-12H,1,4-8H2,2H3
InChIKeyXBRNBHMWWPYPOT-UHFFFAOYSA-N
XLogP0.14
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol (CID 22892476) is 2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol is C=CCNCC(CC)(CO)CO.
What is the InChIKey of 2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol?
The InChIKey is XBRNBHMWWPYPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-5-10-6-9(4-2,7-11)8-12/h3,10-12H,1,4-8H2,2H3.
What are the key properties of 2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol?
2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol has a molecular weight of 173.26 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(prop-2-enylamino)methyl]propane-1,3-diol is sourced from PubChem (CID 22892476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).