4-pentoxybut-2-en-1-amine

C9H19NO — CID 77110479

IUPAC4-pentoxybut-2-en-1-amine
SMILESCCCCCOCC=CCN
InChIInChI=1S/C9H19NO/c1-2-3-5-8-11-9-6-4-7-10/h4,6H,2-3,5,7-10H2,1H3
InChIKeyQDDISXJHIUDIHM-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.71
Rot. Bonds7

About 4-pentoxybut-2-en-1-amine

4-pentoxybut-2-en-1-amine (PubChem CID 77110479) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 4-pentoxybut-2-en-1-amine.

Molecular Properties

Compound Name4-pentoxybut-2-en-1-amine
PubChem CID77110479
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name4-pentoxybut-2-en-1-amine
SMILESCCCCCOCC=CCN
InChIInChI=1S/C9H19NO/c1-2-3-5-8-11-9-6-4-7-10/h4,6H,2-3,5,7-10H2,1H3
InChIKeyQDDISXJHIUDIHM-UHFFFAOYSA-N
XLogP1.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentoxybut-2-en-1-amine?
The IUPAC name of 4-pentoxybut-2-en-1-amine (CID 77110479) is 4-pentoxybut-2-en-1-amine.
What is the SMILES notation for 4-pentoxybut-2-en-1-amine?
The canonical SMILES for 4-pentoxybut-2-en-1-amine is CCCCCOCC=CCN.
What is the InChIKey of 4-pentoxybut-2-en-1-amine?
The InChIKey is QDDISXJHIUDIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-2-3-5-8-11-9-6-4-7-10/h4,6H,2-3,5,7-10H2,1H3.
What are the key properties of 4-pentoxybut-2-en-1-amine?
4-pentoxybut-2-en-1-amine has a molecular weight of 157.26 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxybut-2-en-1-amine is sourced from PubChem (CID 77110479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).