3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine

C13H21NO — CID 89289403

IUPAC3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine
SMILESC=CCN(CC=C)CCCOC(=C)C=C
InChIInChI=1S/C13H21NO/c1-5-9-14(10-6-2)11-8-12-15-13(4)7-3/h5-7H,1-4,8-12H2
InChIKeyHRNNBPYXMDZSRP-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.77
Rot. Bonds10

About 3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine

3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine (PubChem CID 89289403) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine
PubChem CID89289403
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine
SMILESC=CCN(CC=C)CCCOC(=C)C=C
InChIInChI=1S/C13H21NO/c1-5-9-14(10-6-2)11-8-12-15-13(4)7-3/h5-7H,1-4,8-12H2
InChIKeyHRNNBPYXMDZSRP-UHFFFAOYSA-N
XLogP2.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine?
The IUPAC name of 3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine (CID 89289403) is 3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine.
What is the SMILES notation for 3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine?
The canonical SMILES for 3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine is C=CCN(CC=C)CCCOC(=C)C=C.
What is the InChIKey of 3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine?
The InChIKey is HRNNBPYXMDZSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-9-14(10-6-2)11-8-12-15-13(4)7-3/h5-7H,1-4,8-12H2.
What are the key properties of 3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine?
3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yloxy-N,N-bis(prop-2-enyl)propan-1-amine is sourced from PubChem (CID 89289403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).