6-(ethylamino)hept-1-yn-4-one

C9H15NO — CID 116566586

IUPAC6-(ethylamino)hept-1-yn-4-one
SMILESC#CCC(=O)CC(C)NCC
InChIInChI=1S/C9H15NO/c1-4-6-9(11)7-8(3)10-5-2/h1,8,10H,5-7H2,2-3H3
InChIKeyRGNUUIRJORNTHJ-UHFFFAOYSA-N
MW153.22 g/mol
LogP0.97
Rot. Bonds5

About 6-(ethylamino)hept-1-yn-4-one

6-(ethylamino)hept-1-yn-4-one (PubChem CID 116566586) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 6-(ethylamino)hept-1-yn-4-one.

Molecular Properties

Compound Name6-(ethylamino)hept-1-yn-4-one
PubChem CID116566586
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name6-(ethylamino)hept-1-yn-4-one
SMILESC#CCC(=O)CC(C)NCC
InChIInChI=1S/C9H15NO/c1-4-6-9(11)7-8(3)10-5-2/h1,8,10H,5-7H2,2-3H3
InChIKeyRGNUUIRJORNTHJ-UHFFFAOYSA-N
XLogP0.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(ethylamino)hex-1-yn-3-one
CID 116566739
2-(ethylamino)-7-methyloctan-4-one
CID 116566607
6-(ethylamino)-2-methylhept-1-en-4-one
CID 116566821
3-(ethylamino)butanamide
CID 18792210
N-ethylpent-4-yn-2-amine
CID 62233889
3-(ethylamino)-N-(5-hydroxypentyl)butanamide
CID 107317725
4-(ethylamino)-1-phenylpentan-2-one
CID 116566589
nona-1,8-diyne-4,6-dione
CID 88862196
3-(ethylamino)-N',N'-dimethylbutanehydrazide
CID 83021084
7-methoxy-6-methylhept-1-yn-4-one
CID 105076443
3-(ethylamino)-N-(2-hydroxyethyl)-N-propan-2-ylbutanamide
CID 62838618
3-(ethylamino)-N-ethylsulfonylbutanamide
CID 103307032

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)hept-1-yn-4-one?
The IUPAC name of 6-(ethylamino)hept-1-yn-4-one (CID 116566586) is 6-(ethylamino)hept-1-yn-4-one.
What is the SMILES notation for 6-(ethylamino)hept-1-yn-4-one?
The canonical SMILES for 6-(ethylamino)hept-1-yn-4-one is C#CCC(=O)CC(C)NCC.
What is the InChIKey of 6-(ethylamino)hept-1-yn-4-one?
The InChIKey is RGNUUIRJORNTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-6-9(11)7-8(3)10-5-2/h1,8,10H,5-7H2,2-3H3.
What are the key properties of 6-(ethylamino)hept-1-yn-4-one?
6-(ethylamino)hept-1-yn-4-one has a molecular weight of 153.22 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)hept-1-yn-4-one is sourced from PubChem (CID 116566586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).