3-(buta-2,3-dienylamino)propan-1-ol

C7H13NO — CID 56981851

IUPAC3-(buta-2,3-dienylamino)propan-1-ol
SMILESC=C=CCNCCCO
InChIInChI=1S/C7H13NO/c1-2-3-5-8-6-4-7-9/h3,8-9H,1,4-7H2
InChIKeyAODKDIOXWLIJCU-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.30
Rot. Bonds5

About 3-(buta-2,3-dienylamino)propan-1-ol

3-(buta-2,3-dienylamino)propan-1-ol (PubChem CID 56981851) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-(buta-2,3-dienylamino)propan-1-ol.

Molecular Properties

Compound Name3-(buta-2,3-dienylamino)propan-1-ol
PubChem CID56981851
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-(buta-2,3-dienylamino)propan-1-ol
SMILESC=C=CCNCCCO
InChIInChI=1S/C7H13NO/c1-2-3-5-8-6-4-7-9/h3,8-9H,1,4-7H2
InChIKeyAODKDIOXWLIJCU-UHFFFAOYSA-N
XLogP0.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(buta-2,3-dienylamino)propan-1-ol?
The IUPAC name of 3-(buta-2,3-dienylamino)propan-1-ol (CID 56981851) is 3-(buta-2,3-dienylamino)propan-1-ol.
What is the SMILES notation for 3-(buta-2,3-dienylamino)propan-1-ol?
The canonical SMILES for 3-(buta-2,3-dienylamino)propan-1-ol is C=C=CCNCCCO.
What is the InChIKey of 3-(buta-2,3-dienylamino)propan-1-ol?
The InChIKey is AODKDIOXWLIJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-2-3-5-8-6-4-7-9/h3,8-9H,1,4-7H2.
What are the key properties of 3-(buta-2,3-dienylamino)propan-1-ol?
3-(buta-2,3-dienylamino)propan-1-ol has a molecular weight of 127.19 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(buta-2,3-dienylamino)propan-1-ol is sourced from PubChem (CID 56981851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).