1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone

C19H31NO4 — CID 3026301

IUPAC1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone
SMILESCCCCCCCCOCCCNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C19H31NO4/c1-2-3-4-5-6-7-12-24-13-8-11-20-15-19(23)16-9-10-17(21)18(22)14-16/h9-10,14,20-22H,2-8,11-13,15H2,1H3
InChIKeyOCYHKHDPZQADEQ-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.64
Rot. Bonds14

About 1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone

1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone (PubChem CID 3026301) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone
PubChem CID3026301
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone
SMILESCCCCCCCCOCCCNCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C19H31NO4/c1-2-3-4-5-6-7-12-24-13-8-11-20-15-19(23)16-9-10-17(21)18(22)14-16/h9-10,14,20-22H,2-8,11-13,15H2,1H3
InChIKeyOCYHKHDPZQADEQ-UHFFFAOYSA-N
XLogP3.64
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-(2-octoxyethylamino)ethanone
CID 3026300
decyl 3,4-dihydroxybenzoate
CID 10063047
2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone
CID 82101568
pentyl 4-(3,4-dihydroxyphenyl)-4-oxobutanoate
CID 148560327
2-(hexylamino)-1-(4-methylphenyl)ethanone
CID 82101213
1-(4-chlorophenyl)-2-(hexylamino)ethanone
CID 82101441
1-(4-chlorophenyl)-2-(3-ethoxypropylamino)ethanone
CID 82101457
2-(pentylamino)-1-(4-propoxyphenyl)ethanone
CID 82101921
2-(hexylamino)-1-phenylethanone
CID 82101185
2-(hexylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82101388
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
1-(3-amino-4-methoxyphenyl)-2-(pentylamino)ethanone
CID 82258331

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone (CID 3026301) is 1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone is CCCCCCCCOCCCNCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone?
The InChIKey is OCYHKHDPZQADEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-2-3-4-5-6-7-12-24-13-8-11-20-15-19(23)16-9-10-17(21)18(22)14-16/h9-10,14,20-22H,2-8,11-13,15H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone?
1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone has a molecular weight of 337.46 g/mol, XLogP of 3.64, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(3-octoxypropylamino)ethanone is sourced from PubChem (CID 3026301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).