3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one

C14H19NO — CID 116606800

IUPAC3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H19NO/c1-4-5-13(15)14(16)9-12-7-10(2)6-11(3)8-12/h4,6-8,13H,1,5,9,15H2,2-3H3
InChIKeyMENCDZPNOPLXBN-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.32
Rot. Bonds5

About 3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one

3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one (PubChem CID 116606800) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one.

Molecular Properties

Compound Name3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one
PubChem CID116606800
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H19NO/c1-4-5-13(15)14(16)9-12-7-10(2)6-11(3)8-12/h4,6-8,13H,1,5,9,15H2,2-3H3
InChIKeyMENCDZPNOPLXBN-UHFFFAOYSA-N
XLogP2.32
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one
CID 116607002
3-amino-1-(4-fluorophenyl)hex-5-en-2-one
CID 116606869
3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one
CID 116607112
3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one
CID 116573801
3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one
CID 116606977
4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one
CID 57084470
3-amino-1-methoxyhex-5-en-2-one
CID 116606882
1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 116710029
1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586729
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
5-amino-1-phenyloct-7-en-4-one
CID 116606858
1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one
CID 79189598

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one?
The IUPAC name of 3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one (CID 116606800) is 3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one.
What is the SMILES notation for 3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one?
The canonical SMILES for 3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one is C=CCC(N)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one?
The InChIKey is MENCDZPNOPLXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-5-13(15)14(16)9-12-7-10(2)6-11(3)8-12/h4,6-8,13H,1,5,9,15H2,2-3H3.
What are the key properties of 3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one?
3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one has a molecular weight of 217.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one is sourced from PubChem (CID 116606800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).