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

C8H13NO — CID 116574541

IUPAC4-(aminomethyl)hept-1-yn-3-one
SMILESC#CC(=O)C(CN)CCC
InChIInChI=1S/C8H13NO/c1-3-5-7(6-9)8(10)4-2/h2,7H,3,5-6,9H2,1H3
InChIKeyHBLZRMLWVISMBD-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.56
Rot. Bonds4

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

4-(aminomethyl)hept-1-yn-3-one (PubChem CID 116574541) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-(aminomethyl)hept-1-yn-3-one.

Molecular Properties

Compound Name4-(aminomethyl)hept-1-yn-3-one
PubChem CID116574541
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-(aminomethyl)hept-1-yn-3-one
SMILESC#CC(=O)C(CN)CCC
InChIInChI=1S/C8H13NO/c1-3-5-7(6-9)8(10)4-2/h2,7H,3,5-6,9H2,1H3
InChIKeyHBLZRMLWVISMBD-UHFFFAOYSA-N
XLogP0.56
TPSA43.09 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 ≤ 50.56
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

4-(Aminomethyl)-2-methylhexan-3-one
CID 55290625
[(2R,3R)-2-acetyl-3-methylpentyl]azanium
CID 58388583
3-(Aminomethyl)-4-methylhexan-2-one
CID 76773846
3-(Aminomethyl)hexan-2-one
CID 87135861
3-(Aminomethyl)-5-methylhexan-2-one
CID 89666055
(3S)-3-(aminomethyl)hexan-2-one
CID 89965473
1-Amino-4-methylhexan-3-one
CID 91251139
1-Amino-5-methylheptan-3-one
CID 116550680
1-Amino-4-ethylhexan-3-one
CID 116550821
4-(Aminomethyl)hexan-3-one
CID 116575003
4-(Aminomethyl)hex-1-yn-3-one
CID 116575142
(3S)-3-(aminomethyl)-5-methylhexan-2-one
CID 140051115

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)hept-1-yn-3-one?
The IUPAC name of 4-(aminomethyl)hept-1-yn-3-one (CID 116574541) is 4-(aminomethyl)hept-1-yn-3-one.
What is the SMILES notation for 4-(aminomethyl)hept-1-yn-3-one?
The canonical SMILES for 4-(aminomethyl)hept-1-yn-3-one is C#CC(=O)C(CN)CCC.
What is the InChIKey of 4-(aminomethyl)hept-1-yn-3-one?
The InChIKey is HBLZRMLWVISMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-5-7(6-9)8(10)4-2/h2,7H,3,5-6,9H2,1H3.
What are the key properties of 4-(aminomethyl)hept-1-yn-3-one?
4-(aminomethyl)hept-1-yn-3-one has a molecular weight of 139.20 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)hept-1-yn-3-one is sourced from PubChem (CID 116574541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).