5-(aminomethyl)-7-methyloct-1-yn-4-one

C10H17NO — CID 116597798

IUPAC5-(aminomethyl)-7-methyloct-1-yn-4-one
SMILESC#CCC(=O)C(CN)CC(C)C
InChIInChI=1S/C10H17NO/c1-4-5-10(12)9(7-11)6-8(2)3/h1,8-9H,5-7,11H2,2-3H3
InChIKeyYCIKAQIARIJACW-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.20
Rot. Bonds5

About 5-(aminomethyl)-7-methyloct-1-yn-4-one

5-(aminomethyl)-7-methyloct-1-yn-4-one (PubChem CID 116597798) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 5-(aminomethyl)-7-methyloct-1-yn-4-one.

Molecular Properties

Compound Name5-(aminomethyl)-7-methyloct-1-yn-4-one
PubChem CID116597798
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name5-(aminomethyl)-7-methyloct-1-yn-4-one
SMILESC#CCC(=O)C(CN)CC(C)C
InChIInChI=1S/C10H17NO/c1-4-5-10(12)9(7-11)6-8(2)3/h1,8-9H,5-7,11H2,2-3H3
InChIKeyYCIKAQIARIJACW-UHFFFAOYSA-N
XLogP1.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.20
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

7-Amino-4-methylheptan-3-one
CID 21299510
7-Amino-2-methylheptan-3-one
CID 23588393
(5-Ethyl-6-oxoheptyl)azanium
CID 57645719
7-Amino-3-ethylheptan-2-one
CID 57645720
(3S)-7-amino-3-methylheptan-2-one
CID 57655088
(4R)-4-(aminomethyl)-2,6-dimethylheptan-3-one
CID 57948439
4-(3-Aminopropyl)-2,6-dimethylheptan-3-one
CID 58385258
4-(Aminomethyl)-2,6-dimethylheptan-3-one
CID 58385260
8-Amino-2-methyl-4-(2-methylpropyl)octan-3-one
CID 58385261
4-(2-Aminoethyl)-2,6-dimethylheptan-3-one
CID 58385262
[(2R,3R)-2-acetyl-3-methylpentyl]azanium
CID 58388583
7-Amino-3-methylheptan-2-one
CID 58571243

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-7-methyloct-1-yn-4-one?
The IUPAC name of 5-(aminomethyl)-7-methyloct-1-yn-4-one (CID 116597798) is 5-(aminomethyl)-7-methyloct-1-yn-4-one.
What is the SMILES notation for 5-(aminomethyl)-7-methyloct-1-yn-4-one?
The canonical SMILES for 5-(aminomethyl)-7-methyloct-1-yn-4-one is C#CCC(=O)C(CN)CC(C)C.
What is the InChIKey of 5-(aminomethyl)-7-methyloct-1-yn-4-one?
The InChIKey is YCIKAQIARIJACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-5-10(12)9(7-11)6-8(2)3/h1,8-9H,5-7,11H2,2-3H3.
What are the key properties of 5-(aminomethyl)-7-methyloct-1-yn-4-one?
5-(aminomethyl)-7-methyloct-1-yn-4-one has a molecular weight of 167.25 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-7-methyloct-1-yn-4-one is sourced from PubChem (CID 116597798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).