5-(ethylamino)hex-1-yn-3-one

C8H13NO — CID 116566739

IUPAC5-(ethylamino)hex-1-yn-3-one
SMILESC#CC(=O)CC(C)NCC
InChIInChI=1S/C8H13NO/c1-4-8(10)6-7(3)9-5-2/h1,7,9H,5-6H2,2-3H3
InChIKeyWLNWJEAZRSHGEW-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.58
Rot. Bonds4

About 5-(ethylamino)hex-1-yn-3-one

5-(ethylamino)hex-1-yn-3-one (PubChem CID 116566739) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 5-(ethylamino)hex-1-yn-3-one.

Molecular Properties

Compound Name5-(ethylamino)hex-1-yn-3-one
PubChem CID116566739
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name5-(ethylamino)hex-1-yn-3-one
SMILESC#CC(=O)CC(C)NCC
InChIInChI=1S/C8H13NO/c1-4-8(10)6-7(3)9-5-2/h1,7,9H,5-6H2,2-3H3
InChIKeyWLNWJEAZRSHGEW-UHFFFAOYSA-N
XLogP0.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(methylamino)pentan-2-one
CID 93497476
2-(1,1-Dimethyl-2-propynylamino)ethyl ketone
CID 129805050
4-(Propan-2-ylamino)pentan-2-one
CID 10034735
4-(Methylamino)pentan-2-one
CID 18985249
7-(Ethylamino)hept-5-yn-2-one
CID 19817198
1-(Propan-2-ylamino)hept-5-yn-2-one
CID 19817204
(4S)-4-aminohex-5-yn-2-one
CID 59951643
3-(Methylamino)deca-5,7,9-triyn-2-one
CID 87158810
4-(Propylamino)pentan-2-one
CID 87408845
(3S)-3-(methylamino)hex-5-yn-2-one
CID 89569231
4-(Ethylamino)hex-5-yn-3-one
CID 91326649
(3S)-3-(methylamino)hept-5-yn-2-one
CID 122498528

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)hex-1-yn-3-one?
The IUPAC name of 5-(ethylamino)hex-1-yn-3-one (CID 116566739) is 5-(ethylamino)hex-1-yn-3-one.
What is the SMILES notation for 5-(ethylamino)hex-1-yn-3-one?
The canonical SMILES for 5-(ethylamino)hex-1-yn-3-one is C#CC(=O)CC(C)NCC.
What is the InChIKey of 5-(ethylamino)hex-1-yn-3-one?
The InChIKey is WLNWJEAZRSHGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-8(10)6-7(3)9-5-2/h1,7,9H,5-6H2,2-3H3.
What are the key properties of 5-(ethylamino)hex-1-yn-3-one?
5-(ethylamino)hex-1-yn-3-one has a molecular weight of 139.20 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)hex-1-yn-3-one is sourced from PubChem (CID 116566739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).