3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen

C10H25NO — CID 177319830

IUPAC3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen
SMILESC/C=C(/C)OC(C)CCN.CC.[H][H]
InChIInChI=1S/C8H17NO.C2H6.H2/c1-4-7(2)10-8(3)5-6-9;1-2;/h4,8H,5-6,9H2,1-3H3;1-2H3;1H/b7-4-;;
InChIKeyDBEPFLDKCFTGKA-XIFWRFGDSA-N
MW175.32 g/mol
LogP2.94
Rot. Bonds4

About 3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen

3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen (PubChem CID 177319830) has the molecular formula C10H25NO and a molecular weight of 175.32 g/mol. Its IUPAC name is 3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen.

Molecular Properties

Compound Name3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen
PubChem CID177319830
Molecular FormulaC10H25NO
Molecular Weight175.32 g/mol
Exact Mass175.19
IUPAC Name3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen
SMILESC/C=C(/C)OC(C)CCN.CC.[H][H]
InChIInChI=1S/C8H17NO.C2H6.H2/c1-4-7(2)10-8(3)5-6-9;1-2;/h4,8H,5-6,9H2,1-3H3;1-2H3;1H/b7-4-;;
InChIKeyDBEPFLDKCFTGKA-XIFWRFGDSA-N
XLogP2.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen?
The IUPAC name of 3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen (CID 177319830) is 3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen.
What is the SMILES notation for 3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen?
The canonical SMILES for 3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen is C/C=C(/C)OC(C)CCN.CC.[H][H].
What is the InChIKey of 3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen?
The InChIKey is DBEPFLDKCFTGKA-XIFWRFGDSA-N. The full InChI is InChI=1S/C8H17NO.C2H6.H2/c1-4-7(2)10-8(3)5-6-9;1-2;/h4,8H,5-6,9H2,1-3H3;1-2H3;1H/b7-4-;;.
What are the key properties of 3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen?
3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen has a molecular weight of 175.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-2-en-2-yl]oxybutan-1-amine;ethane;molecular hydrogen is sourced from PubChem (CID 177319830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).