3-butoxybut-3-en-2-amine

C8H17NO — CID 126663219

IUPAC3-butoxybut-3-en-2-amine
SMILESC=C(OCCCC)C(C)N
InChIInChI=1S/C8H17NO/c1-4-5-6-10-8(3)7(2)9/h7H,3-6,9H2,1-2H3
InChIKeyIMOMOMVWSWEGFV-UHFFFAOYSA-N
MW143.23 g/mol
LogP1.66
Rot. Bonds5

About 3-butoxybut-3-en-2-amine

3-butoxybut-3-en-2-amine (PubChem CID 126663219) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 3-butoxybut-3-en-2-amine.

Molecular Properties

Compound Name3-butoxybut-3-en-2-amine
PubChem CID126663219
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name3-butoxybut-3-en-2-amine
SMILESC=C(OCCCC)C(C)N
InChIInChI=1S/C8H17NO/c1-4-5-6-10-8(3)7(2)9/h7H,3-6,9H2,1-2H3
InChIKeyIMOMOMVWSWEGFV-UHFFFAOYSA-N
XLogP1.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxybut-3-en-2-amine?
The IUPAC name of 3-butoxybut-3-en-2-amine (CID 126663219) is 3-butoxybut-3-en-2-amine.
What is the SMILES notation for 3-butoxybut-3-en-2-amine?
The canonical SMILES for 3-butoxybut-3-en-2-amine is C=C(OCCCC)C(C)N.
What is the InChIKey of 3-butoxybut-3-en-2-amine?
The InChIKey is IMOMOMVWSWEGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-4-5-6-10-8(3)7(2)9/h7H,3-6,9H2,1-2H3.
What are the key properties of 3-butoxybut-3-en-2-amine?
3-butoxybut-3-en-2-amine has a molecular weight of 143.23 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxybut-3-en-2-amine is sourced from PubChem (CID 126663219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).