4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol

C17H21NO3 — CID 70470813

IUPAC4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol
SMILESCCCN(c1ccccc1)C(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H21NO3/c1-2-10-18(14-6-4-3-5-7-14)17(21)12-13-8-9-15(19)16(20)11-13/h3-9,11,17,19-21H,2,10,12H2,1H3
InChIKeyMPLTZVSGMCTKQR-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.88
Rot. Bonds6

About 4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol

4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol (PubChem CID 70470813) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol
PubChem CID70470813
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol
SMILESCCCN(c1ccccc1)C(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H21NO3/c1-2-10-18(14-6-4-3-5-7-14)17(21)12-13-8-9-15(19)16(20)11-13/h3-9,11,17,19-21H,2,10,12H2,1H3
InChIKeyMPLTZVSGMCTKQR-UHFFFAOYSA-N
XLogP2.88
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.88
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
4-[2-hydroxyethyl(1-phenylpropan-2-yl)amino]benzene-1,2-diol
CID 67671907
4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
CID 68739135
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154334
4-butylbenzene-1,2-diol;phenol
CID 170169190
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
N-hexan-2-yl-N-propylaniline
CID 54357467
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
2-[N-(1-phenylpentan-2-yl)anilino]ethanol
CID 67671910

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol (CID 70470813) is 4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol is CCCN(c1ccccc1)C(O)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol?
The InChIKey is MPLTZVSGMCTKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-10-18(14-6-4-3-5-7-14)17(21)12-13-8-9-15(19)16(20)11-13/h3-9,11,17,19-21H,2,10,12H2,1H3.
What are the key properties of 4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol?
4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol has a molecular weight of 287.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-2-(N-propylanilino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 70470813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).