[(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol

C12H23NO — CID 170296014

IUPAC[(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol
SMILESC=CCC[C@]1(NC)[C@H](CO)[C@@H]1CCC
InChIInChI=1S/C12H23NO/c1-4-6-8-12(13-3)10(7-5-2)11(12)9-14/h4,10-11,13-14H,1,5-9H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyMGANUOYYXFYDSF-QJPTWQEYSA-N
MW197.32 g/mol
LogP1.95
Rot. Bonds7

About [(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol

[(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol (PubChem CID 170296014) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is [(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol.

Molecular Properties

Compound Name[(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol
PubChem CID170296014
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name[(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol
SMILESC=CCC[C@]1(NC)[C@H](CO)[C@@H]1CCC
InChIInChI=1S/C12H23NO/c1-4-6-8-12(13-3)10(7-5-2)11(12)9-14/h4,10-11,13-14H,1,5-9H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyMGANUOYYXFYDSF-QJPTWQEYSA-N
XLogP1.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol?
The IUPAC name of [(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol (CID 170296014) is [(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol.
What is the SMILES notation for [(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol?
The canonical SMILES for [(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol is C=CCC[C@]1(NC)[C@H](CO)[C@@H]1CCC.
What is the InChIKey of [(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol?
The InChIKey is MGANUOYYXFYDSF-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-6-8-12(13-3)10(7-5-2)11(12)9-14/h4,10-11,13-14H,1,5-9H2,2-3H3/t10-,11+,12+/m0/s1.
What are the key properties of [(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol?
[(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol has a molecular weight of 197.32 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2-but-3-enyl-2-(methylamino)-3-propylcyclopropyl]methanol is sourced from PubChem (CID 170296014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).