2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide

C5H12BrNO3 — CID 175081844

IUPAC2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide
SMILESBr.C=CCNC(O)C(O)O
InChIInChI=1S/C5H11NO3.BrH/c1-2-3-6-4(7)5(8)9;/h2,4-9H,1,3H2;1H
InChIKeyMWQFXSPLRFPLLX-UHFFFAOYSA-N
MW214.06 g/mol
LogP-1.03
Rot. Bonds4

About 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide

2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide (PubChem CID 175081844) has the molecular formula C5H12BrNO3 and a molecular weight of 214.06 g/mol. Its IUPAC name is 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide.

Molecular Properties

Compound Name2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide
PubChem CID175081844
Molecular FormulaC5H12BrNO3
Molecular Weight214.06 g/mol
Exact Mass213.00
IUPAC Name2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide
SMILESBr.C=CCNC(O)C(O)O
InChIInChI=1S/C5H11NO3.BrH/c1-2-3-6-4(7)5(8)9;/h2,4-9H,1,3H2;1H
InChIKeyMWQFXSPLRFPLLX-UHFFFAOYSA-N
XLogP-1.03
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.06
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(prop-2-enylamino)methanol
CID 129192337
amino-(prop-2-enylamino)methanol
CID 126627121
N-prop-2-enylpropan-2-amine
CID 520711
N-prop-2-enylpropan-2-amine
CID 159979595
1-(prop-2-enylamino)butan-1-ol;hydrochloride
CID 174837372
2-(prop-2-enylamino)tetradecane-1,1-diol
CID 175295299
N-(1,2,2-trifluoroethyl)prop-2-en-1-amine
CID 175323275
N-prop-2-enylundecan-6-amine
CID 43755395
2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483
1-chloro-N-prop-2-enylpropan-2-amine
CID 65025683
1-amino-2-(prop-2-enylamino)ethanol
CID 174652566
N-propan-2-yl-2-(prop-2-enylamino)propanamide
CID 43084813

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide?
The IUPAC name of 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide (CID 175081844) is 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide.
What is the SMILES notation for 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide?
The canonical SMILES for 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide is Br.C=CCNC(O)C(O)O.
What is the InChIKey of 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide?
The InChIKey is MWQFXSPLRFPLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3.BrH/c1-2-3-6-4(7)5(8)9;/h2,4-9H,1,3H2;1H.
What are the key properties of 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide?
2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide has a molecular weight of 214.06 g/mol, XLogP of -1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)ethane-1,1,2-triol;hydrobromide is sourced from PubChem (CID 175081844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).