ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne

C11H23NO2 — CID 142202246

IUPACethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne
SMILESC#CC.C=CCNCC(O)CO.CC
InChIInChI=1S/C6H13NO2.C3H4.C2H6/c1-2-3-7-4-6(9)5-8;1-3-2;1-2/h2,6-9H,1,3-5H2;1H,2H3;1-2H3
InChIKeyAPYDUJZGIWHHHP-UHFFFAOYSA-N
MW201.31 g/mol
LogP0.78
Rot. Bonds5

About ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne

ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne (PubChem CID 142202246) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne.

Molecular Properties

Compound Nameethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne
PubChem CID142202246
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Nameethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne
SMILESC#CC.C=CCNCC(O)CO.CC
InChIInChI=1S/C6H13NO2.C3H4.C2H6/c1-2-3-7-4-6(9)5-8;1-3-2;1-2/h2,6-9H,1,3-5H2;1H,2H3;1-2H3
InChIKeyAPYDUJZGIWHHHP-UHFFFAOYSA-N
XLogP0.78
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 50.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(prop-2-enylamino)propan-1-ol
CID 65036515
3-[[(E)-but-2-enyl]amino]propane-1,2-diol
CID 107899064
(2S)-3-[[(E)-but-2-enyl]amino]propane-1,2-diol
CID 131247473
3-(but-3-enylamino)propane-1,2-diol
CID 66175706
(2R)-3-[[(2S)-2,3-dihydroxypropyl]amino]propane-1,2-diol
CID 93482173
4-amino-1-(prop-2-enylamino)butan-2-ol
CID 112511949
1-amino-2-(prop-2-enylamino)ethanol
CID 174652566
1-(2-methoxyethoxy)-3-(prop-2-enylamino)propan-2-ol
CID 106988982
1-butoxy-3-(prop-2-enylamino)propan-2-ol
CID 107262418
(3S,4R,5S)-1,3,4,5-tetrahydroxy-6-(prop-2-enylamino)hexan-2-one
CID 88787004
(2S)-2-hydroxy-N-methyl-3-(prop-2-enylamino)propanamide
CID 90065128
(2S)-3-[(3-hydroxy-2-methylpropyl)amino]propane-1,2-diol
CID 65036137

Frequently Asked Questions

What is the IUPAC name of ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne?
The IUPAC name of ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne (CID 142202246) is ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne.
What is the SMILES notation for ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne?
The canonical SMILES for ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne is C#CC.C=CCNCC(O)CO.CC.
What is the InChIKey of ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne?
The InChIKey is APYDUJZGIWHHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C3H4.C2H6/c1-2-3-7-4-6(9)5-8;1-3-2;1-2/h2,6-9H,1,3-5H2;1H,2H3;1-2H3.
What are the key properties of ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne?
ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne has a molecular weight of 201.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(prop-2-enylamino)propane-1,2-diol;prop-1-yne is sourced from PubChem (CID 142202246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).