4-(aminomethyl)hex-1-yn-3-one

C7H11NO — CID 116575142

IUPAC4-(aminomethyl)hex-1-yn-3-one
SMILESC#CC(=O)C(CC)CN
InChIInChI=1S/C7H11NO/c1-3-6(5-8)7(9)4-2/h2,6H,3,5,8H2,1H3
InChIKeyIKAVLKUUFDCABM-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.17
Rot. Bonds3

About 4-(aminomethyl)hex-1-yn-3-one

4-(aminomethyl)hex-1-yn-3-one (PubChem CID 116575142) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-(aminomethyl)hex-1-yn-3-one.

Molecular Properties

Compound Name4-(aminomethyl)hex-1-yn-3-one
PubChem CID116575142
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name4-(aminomethyl)hex-1-yn-3-one
SMILESC#CC(=O)C(CC)CN
InChIInChI=1S/C7H11NO/c1-3-6(5-8)7(9)4-2/h2,6H,3,5,8H2,1H3
InChIKeyIKAVLKUUFDCABM-UHFFFAOYSA-N
XLogP0.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.17
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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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)hex-1-yn-3-one?
The IUPAC name of 4-(aminomethyl)hex-1-yn-3-one (CID 116575142) is 4-(aminomethyl)hex-1-yn-3-one.
What is the SMILES notation for 4-(aminomethyl)hex-1-yn-3-one?
The canonical SMILES for 4-(aminomethyl)hex-1-yn-3-one is C#CC(=O)C(CC)CN.
What is the InChIKey of 4-(aminomethyl)hex-1-yn-3-one?
The InChIKey is IKAVLKUUFDCABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-6(5-8)7(9)4-2/h2,6H,3,5,8H2,1H3.
What are the key properties of 4-(aminomethyl)hex-1-yn-3-one?
4-(aminomethyl)hex-1-yn-3-one has a molecular weight of 125.17 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)hex-1-yn-3-one is sourced from PubChem (CID 116575142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).