2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one

C13H17NO3 — CID 116811614

IUPAC2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one
SMILESC=CCC(N)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C13H17NO3/c1-4-6-9(14)13(15)12-10(16-2)7-5-8-11(12)17-3/h4-5,7-9H,1,6,14H2,2-3H3
InChIKeyKDIFTEZTXUOTCS-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.79
Rot. Bonds6

About 2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one

2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one (PubChem CID 116811614) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one.

Molecular Properties

Compound Name2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one
PubChem CID116811614
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one
SMILESC=CCC(N)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C13H17NO3/c1-4-6-9(14)13(15)12-10(16-2)7-5-8-11(12)17-3/h4-5,7-9H,1,6,14H2,2-3H3
InChIKeyKDIFTEZTXUOTCS-UHFFFAOYSA-N
XLogP1.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]pent-4-enamide
CID 103292415
(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171220704
2-amino-1-(4-methoxy-1-methylpyrazol-5-yl)pent-4-en-1-one
CID 114670977
2-[(1S)-1-aminobut-3-enyl]-3-methoxyphenol;hydrochloride
CID 171235923
(3R)-3-(2-methoxyphenyl)hex-5-enoic acid
CID 10822802
methyl 2-aminopent-4-enoate
CID 10877146
2,6-dimethoxy-N-prop-2-enylbenzamide
CID 3569670
prop-2-enyl (2S)-2-[(2-methoxyphenyl)methyl]pent-4-enoate
CID 101387693
(3R)-3-(2-methoxyphenyl)-N-methylhex-5-enamide
CID 10537602
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
ethane;methyl (2S)-2-aminopent-4-enoate
CID 143525314
2,6-dimethoxybenzohydrazide
CID 2806104

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one?
The IUPAC name of 2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one (CID 116811614) is 2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one.
What is the SMILES notation for 2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one?
The canonical SMILES for 2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one is C=CCC(N)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of 2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one?
The InChIKey is KDIFTEZTXUOTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-6-9(14)13(15)12-10(16-2)7-5-8-11(12)17-3/h4-5,7-9H,1,6,14H2,2-3H3.
What are the key properties of 2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one?
2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one is sourced from PubChem (CID 116811614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).