4-(3-methylbutoxy)but-2-en-1-amine

C9H19NO — CID 77110429

IUPAC4-(3-methylbutoxy)but-2-en-1-amine
SMILESCC(C)CCOCC=CCN
InChIInChI=1S/C9H19NO/c1-9(2)5-8-11-7-4-3-6-10/h3-4,9H,5-8,10H2,1-2H3
InChIKeyRIQYFXHQNQLEHW-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.56
Rot. Bonds6

About 4-(3-methylbutoxy)but-2-en-1-amine

4-(3-methylbutoxy)but-2-en-1-amine (PubChem CID 77110429) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 4-(3-methylbutoxy)but-2-en-1-amine.

Molecular Properties

Compound Name4-(3-methylbutoxy)but-2-en-1-amine
PubChem CID77110429
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name4-(3-methylbutoxy)but-2-en-1-amine
SMILESCC(C)CCOCC=CCN
InChIInChI=1S/C9H19NO/c1-9(2)5-8-11-7-4-3-6-10/h3-4,9H,5-8,10H2,1-2H3
InChIKeyRIQYFXHQNQLEHW-UHFFFAOYSA-N
XLogP1.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.56
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-(3-methylbutoxy)but-2-en-1-amine?
The IUPAC name of 4-(3-methylbutoxy)but-2-en-1-amine (CID 77110429) is 4-(3-methylbutoxy)but-2-en-1-amine.
What is the SMILES notation for 4-(3-methylbutoxy)but-2-en-1-amine?
The canonical SMILES for 4-(3-methylbutoxy)but-2-en-1-amine is CC(C)CCOCC=CCN.
What is the InChIKey of 4-(3-methylbutoxy)but-2-en-1-amine?
The InChIKey is RIQYFXHQNQLEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-9(2)5-8-11-7-4-3-6-10/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 4-(3-methylbutoxy)but-2-en-1-amine?
4-(3-methylbutoxy)but-2-en-1-amine has a molecular weight of 157.26 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)but-2-en-1-amine is sourced from PubChem (CID 77110429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).