4-butoxybut-2-en-1-amine

C8H17NO — CID 77110437

IUPAC4-butoxybut-2-en-1-amine
SMILESCCCCOCC=CCN
InChIInChI=1S/C8H17NO/c1-2-3-7-10-8-5-4-6-9/h4-5H,2-3,6-9H2,1H3
InChIKeyOZHRUPDAYLSCTP-UHFFFAOYSA-N
MW143.23 g/mol
LogP1.32
Rot. Bonds6

About 4-butoxybut-2-en-1-amine

4-butoxybut-2-en-1-amine (PubChem CID 77110437) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 4-butoxybut-2-en-1-amine.

Molecular Properties

Compound Name4-butoxybut-2-en-1-amine
PubChem CID77110437
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name4-butoxybut-2-en-1-amine
SMILESCCCCOCC=CCN
InChIInChI=1S/C8H17NO/c1-2-3-7-10-8-5-4-6-9/h4-5H,2-3,6-9H2,1H3
InChIKeyOZHRUPDAYLSCTP-UHFFFAOYSA-N
XLogP1.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.32
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-butoxybut-2-en-1-amine?
The IUPAC name of 4-butoxybut-2-en-1-amine (CID 77110437) is 4-butoxybut-2-en-1-amine.
What is the SMILES notation for 4-butoxybut-2-en-1-amine?
The canonical SMILES for 4-butoxybut-2-en-1-amine is CCCCOCC=CCN.
What is the InChIKey of 4-butoxybut-2-en-1-amine?
The InChIKey is OZHRUPDAYLSCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-2-3-7-10-8-5-4-6-9/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 4-butoxybut-2-en-1-amine?
4-butoxybut-2-en-1-amine has a molecular weight of 143.23 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybut-2-en-1-amine is sourced from PubChem (CID 77110437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).