1-[2-(aminomethyl)phenyl]hex-5-yn-2-one

C13H15NO — CID 116596054

IUPAC1-[2-(aminomethyl)phenyl]hex-5-yn-2-one
SMILESC#CCCC(=O)Cc1ccccc1CN
InChIInChI=1S/C13H15NO/c1-2-3-8-13(15)9-11-6-4-5-7-12(11)10-14/h1,4-7H,3,8-10,14H2
InChIKeyWHAIQCRSWVRDTF-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.67
Rot. Bonds5

About 1-[2-(aminomethyl)phenyl]hex-5-yn-2-one

1-[2-(aminomethyl)phenyl]hex-5-yn-2-one (PubChem CID 116596054) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]hex-5-yn-2-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]hex-5-yn-2-one
PubChem CID116596054
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-[2-(aminomethyl)phenyl]hex-5-yn-2-one
SMILESC#CCCC(=O)Cc1ccccc1CN
InChIInChI=1S/C13H15NO/c1-2-3-8-13(15)9-11-6-4-5-7-12(11)10-14/h1,4-7H,3,8-10,14H2
InChIKeyWHAIQCRSWVRDTF-UHFFFAOYSA-N
XLogP1.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.67
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

1-(2-methylphenyl)hept-6-yn-3-one
CID 105100824
1-[2-(aminomethyl)phenyl]but-3-en-2-one
CID 116595964
1-(4-fluorophenyl)hex-5-yn-2-one
CID 63656703
1-(3-fluorophenyl)hex-5-yn-2-one
CID 63656709
1-phenyloct-7-yn-4-one
CID 105100787
1-[2-(aminomethyl)phenyl]-3-cyclohexylpropan-2-one
CID 116596015
1-[2-(aminomethyl)phenyl]-3-(5-chloro-2-fluorophenyl)propan-2-one
CID 103052423
1-[2-(aminomethyl)phenyl]-3-(3-fluorophenyl)propan-2-one
CID 116595869
1-[2-(aminomethyl)phenyl]-3-(3,4-dichlorophenyl)propan-2-one
CID 116595878
6-amino-1-(2-chlorophenyl)hexan-2-one
CID 116572051
1-(2-chlorophenyl)pent-4-yn-1-one
CID 63656903
1-[2-(aminomethyl)phenyl]-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-one
CID 116595996

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]hex-5-yn-2-one?
The IUPAC name of 1-[2-(aminomethyl)phenyl]hex-5-yn-2-one (CID 116596054) is 1-[2-(aminomethyl)phenyl]hex-5-yn-2-one.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]hex-5-yn-2-one?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]hex-5-yn-2-one is C#CCCC(=O)Cc1ccccc1CN.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]hex-5-yn-2-one?
The InChIKey is WHAIQCRSWVRDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-3-8-13(15)9-11-6-4-5-7-12(11)10-14/h1,4-7H,3,8-10,14H2.
What are the key properties of 1-[2-(aminomethyl)phenyl]hex-5-yn-2-one?
1-[2-(aminomethyl)phenyl]hex-5-yn-2-one has a molecular weight of 201.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]hex-5-yn-2-one is sourced from PubChem (CID 116596054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).