2-[buta-1,3-dien-2-yl(methyl)amino]ethanol

C7H13NO — CID 89245946

IUPAC2-[buta-1,3-dien-2-yl(methyl)amino]ethanol
SMILESC=CC(=C)N(C)CCO
InChIInChI=1S/C7H13NO/c1-4-7(2)8(3)5-6-9/h4,9H,1-2,5-6H2,3H3
InChIKeyVLAVQMFFRFTFGF-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.61
Rot. Bonds4

About 2-[buta-1,3-dien-2-yl(methyl)amino]ethanol

2-[buta-1,3-dien-2-yl(methyl)amino]ethanol (PubChem CID 89245946) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-[buta-1,3-dien-2-yl(methyl)amino]ethanol.

Molecular Properties

Compound Name2-[buta-1,3-dien-2-yl(methyl)amino]ethanol
PubChem CID89245946
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-[buta-1,3-dien-2-yl(methyl)amino]ethanol
SMILESC=CC(=C)N(C)CCO
InChIInChI=1S/C7H13NO/c1-4-7(2)8(3)5-6-9/h4,9H,1-2,5-6H2,3H3
InChIKeyVLAVQMFFRFTFGF-UHFFFAOYSA-N
XLogP0.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[buta-1,3-dien-2-yl(methyl)amino]ethanol?
The IUPAC name of 2-[buta-1,3-dien-2-yl(methyl)amino]ethanol (CID 89245946) is 2-[buta-1,3-dien-2-yl(methyl)amino]ethanol.
What is the SMILES notation for 2-[buta-1,3-dien-2-yl(methyl)amino]ethanol?
The canonical SMILES for 2-[buta-1,3-dien-2-yl(methyl)amino]ethanol is C=CC(=C)N(C)CCO.
What is the InChIKey of 2-[buta-1,3-dien-2-yl(methyl)amino]ethanol?
The InChIKey is VLAVQMFFRFTFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-7(2)8(3)5-6-9/h4,9H,1-2,5-6H2,3H3.
What are the key properties of 2-[buta-1,3-dien-2-yl(methyl)amino]ethanol?
2-[buta-1,3-dien-2-yl(methyl)amino]ethanol has a molecular weight of 127.19 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[buta-1,3-dien-2-yl(methyl)amino]ethanol is sourced from PubChem (CID 89245946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).