ethane-1,2-diol;prop-2-en-1-amine

C5H13NO2 — CID 87098276

IUPACethane-1,2-diol;prop-2-en-1-amine
SMILESC=CCN.OCCO
InChIInChI=1S/C3H7N.C2H6O2/c1-2-3-4;3-1-2-4/h2H,1,3-4H2;3-4H,1-2H2
InChIKeyBHHJOWCUBHRUEB-UHFFFAOYSA-N
MW119.16 g/mol
LogP-0.90
Rot. Bonds2

About ethane-1,2-diol;prop-2-en-1-amine

ethane-1,2-diol;prop-2-en-1-amine (PubChem CID 87098276) has the molecular formula C5H13NO2 and a molecular weight of 119.16 g/mol. Its IUPAC name is ethane-1,2-diol;prop-2-en-1-amine.

Molecular Properties

Compound Nameethane-1,2-diol;prop-2-en-1-amine
PubChem CID87098276
Molecular FormulaC5H13NO2
Molecular Weight119.16 g/mol
Exact Mass119.09
IUPAC Nameethane-1,2-diol;prop-2-en-1-amine
SMILESC=CCN.OCCO
InChIInChI=1S/C3H7N.C2H6O2/c1-2-3-4;3-1-2-4/h2H,1,3-4H2;3-4H,1-2H2
InChIKeyBHHJOWCUBHRUEB-UHFFFAOYSA-N
XLogP-0.90
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.16
LogP ≤ 5-0.90
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

prop-2-en-1-amine;zinc;hydrochloride
CID 174943881
azane;prop-2-en-1-amine;hydrochloride
CID 174769077
ethane-1,2-diol;ethenamine
CID 87086084
fluoromethane;prop-2-en-1-amine
CID 173426164
cyclohexane;bis(prop-2-en-1-amine)
CID 67816454
prop-2-en-1-amine;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87783946
buta-1,3-diene;bis(ethane-1,2-diol)
CID 87919637
2-methylpropane;prop-2-en-1-amine
CID 161130166
fluorophosphonic acid;prop-2-en-1-amine
CID 173413969
ethenone;prop-2-en-1-amine
CID 173182769
ethanesulfonic acid;prop-2-en-1-amine
CID 87401120
bis(ethane-1,2-diol);ethene;tetrakis(prop-1-ene)
CID 173186866

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;prop-2-en-1-amine?
The IUPAC name of ethane-1,2-diol;prop-2-en-1-amine (CID 87098276) is ethane-1,2-diol;prop-2-en-1-amine.
What is the SMILES notation for ethane-1,2-diol;prop-2-en-1-amine?
The canonical SMILES for ethane-1,2-diol;prop-2-en-1-amine is C=CCN.OCCO.
What is the InChIKey of ethane-1,2-diol;prop-2-en-1-amine?
The InChIKey is BHHJOWCUBHRUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N.C2H6O2/c1-2-3-4;3-1-2-4/h2H,1,3-4H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;prop-2-en-1-amine?
ethane-1,2-diol;prop-2-en-1-amine has a molecular weight of 119.16 g/mol, XLogP of -0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;prop-2-en-1-amine is sourced from PubChem (CID 87098276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).