2-amino-1-(3-propylphenyl)pent-4-yn-1-one

C14H17NO — CID 116606647

IUPAC2-amino-1-(3-propylphenyl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1cccc(CCC)c1
InChIInChI=1S/C14H17NO/c1-3-6-11-8-5-9-12(10-11)14(16)13(15)7-4-2/h2,5,8-10,13H,3,6-7,15H2,1H3
InChIKeyZSVXNSIORYLAAY-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.17
Rot. Bonds5

About 2-amino-1-(3-propylphenyl)pent-4-yn-1-one

2-amino-1-(3-propylphenyl)pent-4-yn-1-one (PubChem CID 116606647) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-amino-1-(3-propylphenyl)pent-4-yn-1-one.

Molecular Properties

Compound Name2-amino-1-(3-propylphenyl)pent-4-yn-1-one
PubChem CID116606647
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-amino-1-(3-propylphenyl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1cccc(CCC)c1
InChIInChI=1S/C14H17NO/c1-3-6-11-8-5-9-12(10-11)14(16)13(15)7-4-2/h2,5,8-10,13H,3,6-7,15H2,1H3
InChIKeyZSVXNSIORYLAAY-UHFFFAOYSA-N
XLogP2.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.17
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

2-hydroxy-1-(3-propylphenyl)pentan-1-one
CID 103453885
2-amino-1-(3-propylphenyl)ethanone
CID 116548428
3-amino-3-cyclopropyl-1-(3-propylphenyl)propan-1-one
CID 116608801
methyl 3-propylbenzoate
CID 12861009
2-amino-1-(3-ethylphenyl)propan-1-one
CID 57124216
2-cyclohexyl-2-ethoxy-1-(3-propylphenyl)ethanone
CID 116751194
ethyl 2-amino-3-(3-propylphenyl)propanoate;hydrochloride
CID 135364891
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one
CID 116606661
(3,5-dimethylphenyl)-(3-propylphenyl)methanone
CID 115811990
3-amino-1-(3-ethylphenyl)-2-methylbutan-1-one
CID 116612270
2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one
CID 116603848
2-(4-aminophenyl)-1-(3-propylphenyl)ethanone
CID 116549544

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-propylphenyl)pent-4-yn-1-one?
The IUPAC name of 2-amino-1-(3-propylphenyl)pent-4-yn-1-one (CID 116606647) is 2-amino-1-(3-propylphenyl)pent-4-yn-1-one.
What is the SMILES notation for 2-amino-1-(3-propylphenyl)pent-4-yn-1-one?
The canonical SMILES for 2-amino-1-(3-propylphenyl)pent-4-yn-1-one is C#CCC(N)C(=O)c1cccc(CCC)c1.
What is the InChIKey of 2-amino-1-(3-propylphenyl)pent-4-yn-1-one?
The InChIKey is ZSVXNSIORYLAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-6-11-8-5-9-12(10-11)14(16)13(15)7-4-2/h2,5,8-10,13H,3,6-7,15H2,1H3.
What are the key properties of 2-amino-1-(3-propylphenyl)pent-4-yn-1-one?
2-amino-1-(3-propylphenyl)pent-4-yn-1-one has a molecular weight of 215.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-propylphenyl)pent-4-yn-1-one is sourced from PubChem (CID 116606647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).