4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol

C18H23NO3 — CID 69267913

IUPAC4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol
SMILESCC(CCc1ccccc1)NC(CO)c1ccc(O)c(O)c1
InChIInChI=1S/C18H23NO3/c1-13(7-8-14-5-3-2-4-6-14)19-16(12-20)15-9-10-17(21)18(22)11-15/h2-6,9-11,13,16,19-22H,7-8,12H2,1H3
InChIKeyPZVXINKXSRZLKJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.74
Rot. Bonds7

About 4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol

4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol (PubChem CID 69267913) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol
PubChem CID69267913
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol
SMILESCC(CCc1ccccc1)NC(CO)c1ccc(O)c(O)c1
InChIInChI=1S/C18H23NO3/c1-13(7-8-14-5-3-2-4-6-14)19-16(12-20)15-9-10-17(21)18(22)11-15/h2-6,9-11,13,16,19-22H,7-8,12H2,1H3
InChIKeyPZVXINKXSRZLKJ-UHFFFAOYSA-N
XLogP2.74
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 67719171
N-[1-(3-chlorophenyl)propyl]-4-phenylbutan-2-amine
CID 43110456
5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]-2-methylphenol
CID 110186079
(2R)-2-(4-phenylbutan-2-ylamino)butan-1-ol
CID 103922671
4-methyl-2-[1-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 43504749
(2S)-2-phenyl-2-(1-phenylpropan-2-ylamino)ethanol
CID 107862161
(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796
4-[1-(butan-2-ylamino)-2-hydroxyethyl]-2-fluorophenol
CID 107693456
(2R)-2-(heptan-2-ylamino)-2-phenylethanol
CID 103788664
4-[2-(4-phenylbutan-2-ylamino)propyl]phenol
CID 79692143
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pentanoic acid
CID 107862309
(2R)-2-(4-methoxybutan-2-ylamino)-2-phenylethanol
CID 103788815

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol (CID 69267913) is 4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol is CC(CCc1ccccc1)NC(CO)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol?
The InChIKey is PZVXINKXSRZLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(7-8-14-5-3-2-4-6-14)19-16(12-20)15-9-10-17(21)18(22)11-15/h2-6,9-11,13,16,19-22H,7-8,12H2,1H3.
What are the key properties of 4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol?
4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol has a molecular weight of 301.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-1-(4-phenylbutan-2-ylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 69267913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).