2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol

C16H18O2 — CID 16754102

IUPAC2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
SMILESCc1ccc(O)c([C@@H](CCO)c2ccccc2)c1
InChIInChI=1S/C16H18O2/c1-12-7-8-16(18)15(11-12)14(9-10-17)13-5-3-2-4-6-13/h2-8,11,14,17-18H,9-10H2,1H3/t14-/m0/s1
InChIKeyMJPIYYRDVSLOME-AWEZNQCLSA-N
MW242.32 g/mol
LogP3.21
Rot. Bonds4

About 2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol

2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol (PubChem CID 16754102) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
PubChem CID16754102
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
SMILESCc1ccc(O)c([C@@H](CCO)c2ccccc2)c1
InChIInChI=1S/C16H18O2/c1-12-7-8-16(18)15(11-12)14(9-10-17)13-5-3-2-4-6-13/h2-8,11,14,17-18H,9-10H2,1H3/t14-/m0/s1
InChIKeyMJPIYYRDVSLOME-AWEZNQCLSA-N
XLogP3.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-3-(dimethylamino)-1-phenylpropyl]-4-methylphenol
CID 59775365
2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol
CID 16752583
2-[3-[[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 10074968
[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
CID 142685942
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 11468528
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691
3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropan-1-ol
CID 11290507
2-[[2-hydroxy-3-[(2-hydroxy-5-methylphenyl)-phenylmethyl]-5-methylphenyl]-phenylmethyl]-6-[(2-hydroxy-5-methylphenyl)-phenylmethyl]-4-methylphenol
CID 23156103
2-[(S)-amino(phenyl)methyl]-4-methylphenol
CID 131560802
(3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 91809622
3-(2-hydroxy-5-methylphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 4999569
(3R)-N-benzyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide
CID 27377336

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol?
The IUPAC name of 2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol (CID 16754102) is 2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol.
What is the SMILES notation for 2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol?
The canonical SMILES for 2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol is Cc1ccc(O)c([C@@H](CCO)c2ccccc2)c1.
What is the InChIKey of 2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol?
The InChIKey is MJPIYYRDVSLOME-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18O2/c1-12-7-8-16(18)15(11-12)14(9-10-17)13-5-3-2-4-6-13/h2-8,11,14,17-18H,9-10H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol?
2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol has a molecular weight of 242.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol is sourced from PubChem (CID 16754102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).