(1S)-1-(ethylamino)but-3-en-1-ol

C6H13NO — CID 88571459

IUPAC(1S)-1-(ethylamino)but-3-en-1-ol
SMILESC=CC[C@H](O)NCC
InChIInChI=1S/C6H13NO/c1-3-5-6(8)7-4-2/h3,6-8H,1,4-5H2,2H3/t6-/m0/s1
InChIKeyWTGXHUMMPKXOON-LURJTMIESA-N
MW115.18 g/mol
LogP0.49
Rot. Bonds4

About (1S)-1-(ethylamino)but-3-en-1-ol

(1S)-1-(ethylamino)but-3-en-1-ol (PubChem CID 88571459) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is (1S)-1-(ethylamino)but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(ethylamino)but-3-en-1-ol
PubChem CID88571459
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name(1S)-1-(ethylamino)but-3-en-1-ol
SMILESC=CC[C@H](O)NCC
InChIInChI=1S/C6H13NO/c1-3-5-6(8)7-4-2/h3,6-8H,1,4-5H2,2H3/t6-/m0/s1
InChIKeyWTGXHUMMPKXOON-LURJTMIESA-N
XLogP0.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(ethylamino)but-3-en-1-ol?
The IUPAC name of (1S)-1-(ethylamino)but-3-en-1-ol (CID 88571459) is (1S)-1-(ethylamino)but-3-en-1-ol.
What is the SMILES notation for (1S)-1-(ethylamino)but-3-en-1-ol?
The canonical SMILES for (1S)-1-(ethylamino)but-3-en-1-ol is C=CC[C@H](O)NCC.
What is the InChIKey of (1S)-1-(ethylamino)but-3-en-1-ol?
The InChIKey is WTGXHUMMPKXOON-LURJTMIESA-N. The full InChI is InChI=1S/C6H13NO/c1-3-5-6(8)7-4-2/h3,6-8H,1,4-5H2,2H3/t6-/m0/s1.
What are the key properties of (1S)-1-(ethylamino)but-3-en-1-ol?
(1S)-1-(ethylamino)but-3-en-1-ol has a molecular weight of 115.18 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(ethylamino)but-3-en-1-ol is sourced from PubChem (CID 88571459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).