4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol

C22H25NO3 — CID 129056721

IUPAC4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol
SMILESCc1ccc(CC(C)NCC(O)c2ccc(O)c(O)c2)c2ccccc12
InChIInChI=1S/C22H25NO3/c1-14-7-8-16(19-6-4-3-5-18(14)19)11-15(2)23-13-22(26)17-9-10-20(24)21(25)12-17/h3-10,12,15,22-26H,11,13H2,1-2H3
InChIKeyCUSDJXAPGFUMAV-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.81
Rot. Bonds6

About 4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol

4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol (PubChem CID 129056721) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol
PubChem CID129056721
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol
SMILESCc1ccc(CC(C)NCC(O)c2ccc(O)c(O)c2)c2ccccc12
InChIInChI=1S/C22H25NO3/c1-14-7-8-16(19-6-4-3-5-18(14)19)11-15(2)23-13-22(26)17-9-10-20(24)21(25)12-17/h3-10,12,15,22-26H,11,13H2,1-2H3
InChIKeyCUSDJXAPGFUMAV-UHFFFAOYSA-N
XLogP3.81
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.81
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

3-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]phenol
CID 129056709
4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]naphthalen-1-ol
CID 163749959
5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol
CID 146025810
5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 16736096
2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-1-phenylethanol
CID 23322164
N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide
CID 139699356
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-hydroxyphenyl)methyl]acetamide
CID 68976805
4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747
4-[(1R)-2-[[(2R)-1,1-dichloropropan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
CID 124561880
4-[1-hydroxy-2-(5-methoxypentan-2-ylamino)ethyl]benzene-1,2-diol
CID 19069885
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 68975968
2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 11305469

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol (CID 129056721) is 4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol is Cc1ccc(CC(C)NCC(O)c2ccc(O)c(O)c2)c2ccccc12.
What is the InChIKey of 4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol?
The InChIKey is CUSDJXAPGFUMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14-7-8-16(19-6-4-3-5-18(14)19)11-15(2)23-13-22(26)17-9-10-20(24)21(25)12-17/h3-10,12,15,22-26H,11,13H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol?
4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol has a molecular weight of 351.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 129056721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).