4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine

C9H17NO — CID 164792914

IUPAC4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine
SMILESC=CC(=C)OCCCCNC
InChIInChI=1S/C9H17NO/c1-4-9(2)11-8-6-5-7-10-3/h4,10H,1-2,5-8H2,3H3
InChIKeyGSSCQSXNWQSRAC-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.70
Rot. Bonds7

About 4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine

4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine (PubChem CID 164792914) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine
PubChem CID164792914
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine
SMILESC=CC(=C)OCCCCNC
InChIInChI=1S/C9H17NO/c1-4-9(2)11-8-6-5-7-10-3/h4,10H,1-2,5-8H2,3H3
InChIKeyGSSCQSXNWQSRAC-UHFFFAOYSA-N
XLogP1.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.70
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine?
The IUPAC name of 4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine (CID 164792914) is 4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine.
What is the SMILES notation for 4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine?
The canonical SMILES for 4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine is C=CC(=C)OCCCCNC.
What is the InChIKey of 4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine?
The InChIKey is GSSCQSXNWQSRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-9(2)11-8-6-5-7-10-3/h4,10H,1-2,5-8H2,3H3.
What are the key properties of 4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine?
4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine has a molecular weight of 155.24 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yloxy-N-methylbutan-1-amine is sourced from PubChem (CID 164792914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).