2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol

C8H17NO2 — CID 103873314

IUPAC2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol
SMILESC/C=C/CNC(C)(CO)CO
InChIInChI=1S/C8H17NO2/c1-3-4-5-9-8(2,6-10)7-11/h3-4,9-11H,5-7H2,1-2H3/b4-3+
InChIKeyHPSGFRUCKAIHBI-ONEGZZNKSA-N
MW159.23 g/mol
LogP-0.10
Rot. Bonds5

About 2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol

2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol (PubChem CID 103873314) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol
PubChem CID103873314
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol
SMILESC/C=C/CNC(C)(CO)CO
InChIInChI=1S/C8H17NO2/c1-3-4-5-9-8(2,6-10)7-11/h3-4,9-11H,5-7H2,1-2H3/b4-3+
InChIKeyHPSGFRUCKAIHBI-ONEGZZNKSA-N
XLogP-0.10
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Hydroxymethyl)-2-[(prop-2-en-1-yl)amino]propane-1,3-diol
CID 20217150
2-Ethyl-2-(prop-2-enylamino)propane-1,3-diol
CID 20751100
2-(But-2-enylamino)butan-1-ol
CID 76175675
2-Methyl-2-(prop-2-enylamino)propane-1,3-diol
CID 79810756
2-(But-3-enylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 88976049
2-(hydroxymethyl)-2-[[(E)-pent-2-enyl]amino]propane-1,3-diol
CID 89045048
2-(Hydroxymethyl)-2-(5-methylhex-2-enylamino)propane-1,3-diol
CID 90730948
2-(Hydroxymethyl)-2-(pent-2-enylamino)propane-1,3-diol
CID 91453487
2-(hydroxymethyl)-2-[[(E)-5-methylhex-2-enyl]amino]propane-1,3-diol
CID 117766489
Ethane;methane;2-(prop-2-enylamino)propan-1-ol
CID 143392635
ethane;2-(hydroxymethyl)-2-[[(E)-pent-2-enyl]amino]propane-1,3-diol
CID 144034292
2-[[(E)-but-2-enyl]amino]ethanol;ethane
CID 144171753

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol (CID 103873314) is 2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol is C/C=C/CNC(C)(CO)CO.
What is the InChIKey of 2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol?
The InChIKey is HPSGFRUCKAIHBI-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-4-5-9-8(2,6-10)7-11/h3-4,9-11H,5-7H2,1-2H3/b4-3+.
What are the key properties of 2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol?
2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol has a molecular weight of 159.23 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enyl]amino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 103873314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).