2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol

C17H21NO2 — CID 104582502

IUPAC2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N[C@H](CO)c2ccccc2)c(O)c1
InChIInChI=1S/C17H21NO2/c1-12-8-9-15(17(20)10-12)13(2)18-16(11-19)14-6-4-3-5-7-14/h3-10,13,16,18-20H,11H2,1-2H3/t13?,16-/m1/s1
InChIKeyPLLPJKWUUZMNCC-FQNRMIAFSA-N
MW271.36 g/mol
LogP3.08
Rot. Bonds5

About 2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol

2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol (PubChem CID 104582502) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol
PubChem CID104582502
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N[C@H](CO)c2ccccc2)c(O)c1
InChIInChI=1S/C17H21NO2/c1-12-8-9-15(17(20)10-12)13(2)18-16(11-19)14-6-4-3-5-7-14/h3-10,13,16,18-20H,11H2,1-2H3/t13?,16-/m1/s1
InChIKeyPLLPJKWUUZMNCC-FQNRMIAFSA-N
XLogP3.08
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[1-[(2-hydroxy-1-phenylethyl)amino]ethyl]phenol
CID 63182312
(2S)-2-[1-(2-methoxy-5-methylphenyl)ethylamino]-2-phenylethanol
CID 103784044
(2R)-2-phenyl-2-[1-(2,4,5-trimethylphenyl)ethylamino]ethanol
CID 103788833
2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
CID 79253947
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-2-phenylacetic acid
CID 62110663
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
CID 104980904
(2R)-2-[1-(2,5-dimethylfuran-3-yl)ethylamino]-2-phenylethanol
CID 107093791
5-[1-[(2-hydroxy-1-phenylethyl)amino]ethyl]benzene-1,3-diol
CID 107706519
(2S)-2-phenyl-2-[1-(2,3,4-trichlorophenyl)ethylamino]ethanol
CID 103783992
2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol
CID 81377013
N-[1-(2,4-dimethylphenyl)ethyl]-1-phenylbutan-1-amine
CID 43720327
(2S)-2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-phenylethanol
CID 103784026

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol?
The IUPAC name of 2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol (CID 104582502) is 2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol is Cc1ccc(C(C)N[C@H](CO)c2ccccc2)c(O)c1.
What is the InChIKey of 2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol?
The InChIKey is PLLPJKWUUZMNCC-FQNRMIAFSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-8-9-15(17(20)10-12)13(2)18-16(11-19)14-6-4-3-5-7-14/h3-10,13,16,18-20H,11H2,1-2H3/t13?,16-/m1/s1.
What are the key properties of 2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol?
2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol has a molecular weight of 271.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol is sourced from PubChem (CID 104582502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).