2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine

C9H17NO — CID 126687799

IUPAC2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine
SMILESC=C=C(CNC)OC(C)CC
InChIInChI=1S/C9H17NO/c1-5-8(3)11-9(6-2)7-10-4/h8,10H,2,5,7H2,1,3-4H3
InChIKeySHIHWLVSMFMUSU-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.69
Rot. Bonds5

About 2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine

2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine (PubChem CID 126687799) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine.

Molecular Properties

Compound Name2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine
PubChem CID126687799
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine
SMILESC=C=C(CNC)OC(C)CC
InChIInChI=1S/C9H17NO/c1-5-8(3)11-9(6-2)7-10-4/h8,10H,2,5,7H2,1,3-4H3
InChIKeySHIHWLVSMFMUSU-UHFFFAOYSA-N
XLogP1.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.69
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-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine?
The IUPAC name of 2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine (CID 126687799) is 2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine.
What is the SMILES notation for 2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine?
The canonical SMILES for 2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine is C=C=C(CNC)OC(C)CC.
What is the InChIKey of 2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine?
The InChIKey is SHIHWLVSMFMUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-8(3)11-9(6-2)7-10-4/h8,10H,2,5,7H2,1,3-4H3.
What are the key properties of 2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine?
2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine has a molecular weight of 155.24 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-N-methylbuta-2,3-dien-1-amine is sourced from PubChem (CID 126687799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).