2-propan-2-yloxybut-2-en-1-amine

C7H15NO — CID 123591812

IUPAC2-propan-2-yloxybut-2-en-1-amine
SMILESCC=C(CN)OC(C)C
InChIInChI=1S/C7H15NO/c1-4-7(5-8)9-6(2)3/h4,6H,5,8H2,1-3H3
InChIKeyXBORQSOHCRSHKK-UHFFFAOYSA-N
MW129.20 g/mol
LogP1.27
Rot. Bonds3

About 2-propan-2-yloxybut-2-en-1-amine

2-propan-2-yloxybut-2-en-1-amine (PubChem CID 123591812) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 2-propan-2-yloxybut-2-en-1-amine.

Molecular Properties

Compound Name2-propan-2-yloxybut-2-en-1-amine
PubChem CID123591812
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name2-propan-2-yloxybut-2-en-1-amine
SMILESCC=C(CN)OC(C)C
InChIInChI=1S/C7H15NO/c1-4-7(5-8)9-6(2)3/h4,6H,5,8H2,1-3H3
InChIKeyXBORQSOHCRSHKK-UHFFFAOYSA-N
XLogP1.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 2-propan-2-yloxybut-2-en-1-amine?
The IUPAC name of 2-propan-2-yloxybut-2-en-1-amine (CID 123591812) is 2-propan-2-yloxybut-2-en-1-amine.
What is the SMILES notation for 2-propan-2-yloxybut-2-en-1-amine?
The canonical SMILES for 2-propan-2-yloxybut-2-en-1-amine is CC=C(CN)OC(C)C.
What is the InChIKey of 2-propan-2-yloxybut-2-en-1-amine?
The InChIKey is XBORQSOHCRSHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO/c1-4-7(5-8)9-6(2)3/h4,6H,5,8H2,1-3H3.
What are the key properties of 2-propan-2-yloxybut-2-en-1-amine?
2-propan-2-yloxybut-2-en-1-amine has a molecular weight of 129.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxybut-2-en-1-amine is sourced from PubChem (CID 123591812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).