1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one

C13H19NO3 — CID 3027855

IUPAC1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one
SMILESCCCNC(CC)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO3/c1-3-7-14-10(4-2)13(17)9-5-6-11(15)12(16)8-9/h5-6,8,10,14-16H,3-4,7H2,1-2H3
InChIKeyNWJOXILADKKFMD-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.06
Rot. Bonds6

About 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one

1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one (PubChem CID 3027855) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one
PubChem CID3027855
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one
SMILESCCCNC(CC)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H19NO3/c1-3-7-14-10(4-2)13(17)9-5-6-11(15)12(16)8-9/h5-6,8,10,14-16H,3-4,7H2,1-2H3
InChIKeyNWJOXILADKKFMD-UHFFFAOYSA-N
XLogP2.06
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(3,4-dihydroxyphenyl)butan-1-one
CID 82400550
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
3,4-dihydroxy-N-[2-(propylamino)ethyl]benzamide
CID 107728714
2-(ethylamino)-1-(4-hydroxyphenyl)butan-1-one
CID 141149371
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
2-(ethylamino)-1-(4-methylphenyl)butan-1-one
CID 91698934
1-(3,4-dichlorophenyl)-2-(propylamino)propan-1-one
CID 82100707
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
CID 13080781
4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
CID 68739135
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one (CID 3027855) is 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one is CCCNC(CC)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one?
The InChIKey is NWJOXILADKKFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-7-14-10(4-2)13(17)9-5-6-11(15)12(16)8-9/h5-6,8,10,14-16H,3-4,7H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one?
1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one has a molecular weight of 237.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one is sourced from PubChem (CID 3027855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).