2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

C22H31NO2 — CID 118753277

IUPAC2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
SMILESCc1ccc(O)c([C@H](CCN(C(C)C)C(C)CO)c2ccccc2)c1
InChIInChI=1S/C22H31NO2/c1-16(2)23(18(4)15-24)13-12-20(19-8-6-5-7-9-19)21-14-17(3)10-11-22(21)25/h5-11,14,16,18,20,24-25H,12-13,15H2,1-4H3/t18?,20-/m1/s1
InChIKeyPSJCLNGNXFBYQI-ROPPNANJSA-N
MW341.50 g/mol
LogP4.31
Rot. Bonds8

About 2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol (PubChem CID 118753277) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
PubChem CID118753277
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
SMILESCc1ccc(O)c([C@H](CCN(C(C)C)C(C)CO)c2ccccc2)c1
InChIInChI=1S/C22H31NO2/c1-16(2)23(18(4)15-24)13-12-20(19-8-6-5-7-9-19)21-14-17(3)10-11-22(21)25/h5-11,14,16,18,20,24-25H,12-13,15H2,1-4H3/t18?,20-/m1/s1
InChIKeyPSJCLNGNXFBYQI-ROPPNANJSA-N
XLogP4.31
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?
The IUPAC name of 2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol (CID 118753277) is 2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol.
What is the SMILES notation for 2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?
The canonical SMILES for 2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol is Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)CO)c2ccccc2)c1.
What is the InChIKey of 2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?
The InChIKey is PSJCLNGNXFBYQI-ROPPNANJSA-N. The full InChI is InChI=1S/C22H31NO2/c1-16(2)23(18(4)15-24)13-12-20(19-8-6-5-7-9-19)21-14-17(3)10-11-22(21)25/h5-11,14,16,18,20,24-25H,12-13,15H2,1-4H3/t18?,20-/m1/s1.
What are the key properties of 2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?
2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol has a molecular weight of 341.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-[1-hydroxypropan-2-yl(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol is sourced from PubChem (CID 118753277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).