1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol

C9H19NO2 — CID 89291384

IUPAC1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol
SMILESC/C=C/OC(C)C(O)CN(C)C
InChIInChI=1S/C9H19NO2/c1-5-6-12-8(2)9(11)7-10(3)4/h5-6,8-9,11H,7H2,1-4H3/b6-5+
InChIKeyUIGDHHCIFDYITP-AATRIKPKSA-N
MW173.26 g/mol
LogP0.85
Rot. Bonds5

About 1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol

1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol (PubChem CID 89291384) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol
PubChem CID89291384
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol
SMILESC/C=C/OC(C)C(O)CN(C)C
InChIInChI=1S/C9H19NO2/c1-5-6-12-8(2)9(11)7-10(3)4/h5-6,8-9,11H,7H2,1-4H3/b6-5+
InChIKeyUIGDHHCIFDYITP-AATRIKPKSA-N
XLogP0.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
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 1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol (CID 89291384) is 1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol is C/C=C/OC(C)C(O)CN(C)C.
What is the InChIKey of 1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol?
The InChIKey is UIGDHHCIFDYITP-AATRIKPKSA-N. The full InChI is InChI=1S/C9H19NO2/c1-5-6-12-8(2)9(11)7-10(3)4/h5-6,8-9,11H,7H2,1-4H3/b6-5+.
What are the key properties of 1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol?
1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol has a molecular weight of 173.26 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[(E)-prop-1-enoxy]butan-2-ol is sourced from PubChem (CID 89291384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).