3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol

C8H16N2O — CID 139397714

IUPAC3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol
SMILESC=C(CNC)NC(C)C(=C)O
InChIInChI=1S/C8H16N2O/c1-6(5-9-4)10-7(2)8(3)11/h7,9-11H,1,3,5H2,2,4H3
InChIKeyAEYBNAUCPITFHB-UHFFFAOYSA-N
MW156.23 g/mol
LogP0.77
Rot. Bonds5

About 3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol

3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol (PubChem CID 139397714) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol.

Molecular Properties

Compound Name3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol
PubChem CID139397714
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol
SMILESC=C(CNC)NC(C)C(=C)O
InChIInChI=1S/C8H16N2O/c1-6(5-9-4)10-7(2)8(3)11/h7,9-11H,1,3,5H2,2,4H3
InChIKeyAEYBNAUCPITFHB-UHFFFAOYSA-N
XLogP0.77
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol?
The IUPAC name of 3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol (CID 139397714) is 3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol.
What is the SMILES notation for 3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol?
The canonical SMILES for 3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol is C=C(CNC)NC(C)C(=C)O.
What is the InChIKey of 3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol?
The InChIKey is AEYBNAUCPITFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-6(5-9-4)10-7(2)8(3)11/h7,9-11H,1,3,5H2,2,4H3.
What are the key properties of 3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol?
3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol has a molecular weight of 156.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)prop-1-en-2-ylamino]but-1-en-2-ol is sourced from PubChem (CID 139397714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).