3-propoxybut-3-en-2-amine

C7H15NO — CID 90230891

IUPAC3-propoxybut-3-en-2-amine
SMILESC=C(OCCC)C(C)N
InChIInChI=1S/C7H15NO/c1-4-5-9-7(3)6(2)8/h6H,3-5,8H2,1-2H3
InChIKeyAIOGFPOIHKYFLD-UHFFFAOYSA-N
MW129.20 g/mol
LogP1.27
Rot. Bonds4

About 3-propoxybut-3-en-2-amine

3-propoxybut-3-en-2-amine (PubChem CID 90230891) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 3-propoxybut-3-en-2-amine.

Molecular Properties

Compound Name3-propoxybut-3-en-2-amine
PubChem CID90230891
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name3-propoxybut-3-en-2-amine
SMILESC=C(OCCC)C(C)N
InChIInChI=1S/C7H15NO/c1-4-5-9-7(3)6(2)8/h6H,3-5,8H2,1-2H3
InChIKeyAIOGFPOIHKYFLD-UHFFFAOYSA-N
XLogP1.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 51.27
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-propoxybut-3-en-2-amine?
The IUPAC name of 3-propoxybut-3-en-2-amine (CID 90230891) is 3-propoxybut-3-en-2-amine.
What is the SMILES notation for 3-propoxybut-3-en-2-amine?
The canonical SMILES for 3-propoxybut-3-en-2-amine is C=C(OCCC)C(C)N.
What is the InChIKey of 3-propoxybut-3-en-2-amine?
The InChIKey is AIOGFPOIHKYFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO/c1-4-5-9-7(3)6(2)8/h6H,3-5,8H2,1-2H3.
What are the key properties of 3-propoxybut-3-en-2-amine?
3-propoxybut-3-en-2-amine has a molecular weight of 129.20 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxybut-3-en-2-amine is sourced from PubChem (CID 90230891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).