4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol

C26H31NO3 — CID 141166475

IUPAC4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol
SMILESCC(C)c1ccccc1-c1ccc(OCCN[C@H](C)[C@@H](O)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H31NO3/c1-18(2)24-6-4-5-7-25(24)20-10-14-23(15-11-20)30-17-16-27-19(3)26(29)21-8-12-22(28)13-9-21/h4-15,18-19,26-29H,16-17H2,1-3H3/t19-,26-/m1/s1
InChIKeyDTXQVLNHIQJFOV-NIYFSFCBSA-N
MW405.54 g/mol
LogP5.27
Rot. Bonds9

About 4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol

4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol (PubChem CID 141166475) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol
PubChem CID141166475
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol
SMILESCC(C)c1ccccc1-c1ccc(OCCN[C@H](C)[C@@H](O)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H31NO3/c1-18(2)24-6-4-5-7-25(24)20-10-14-23(15-11-20)30-17-16-27-19(3)26(29)21-8-12-22(28)13-9-21/h4-15,18-19,26-29H,16-17H2,1-3H3/t19-,26-/m1/s1
InChIKeyDTXQVLNHIQJFOV-NIYFSFCBSA-N
XLogP5.27
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid
CID 10320009
4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141094592
4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
CID 141166481
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
CID 10346356
(1S,2R)-2-(2-phenylethylamino)-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 69303183
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol
CID 23090805
4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol
CID 164517017
3-methyl-N-[2-(4-phenylphenoxy)ethyl]butan-2-amine
CID 63517055
4-[(1R)-1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol chloride
CID 45114085
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 69104166
4-[(1S,2S)-1-hydroxy-2-[[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]amino]propyl]phenol
CID 7872772
4-[(1S,2R)-1-hydroxy-2-[[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]amino]propyl]phenol
CID 2537566

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol?
The IUPAC name of 4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol (CID 141166475) is 4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol.
What is the SMILES notation for 4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol?
The canonical SMILES for 4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol is CC(C)c1ccccc1-c1ccc(OCCN[C@H](C)[C@@H](O)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol?
The InChIKey is DTXQVLNHIQJFOV-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H31NO3/c1-18(2)24-6-4-5-7-25(24)20-10-14-23(15-11-20)30-17-16-27-19(3)26(29)21-8-12-22(28)13-9-21/h4-15,18-19,26-29H,16-17H2,1-3H3/t19-,26-/m1/s1.
What are the key properties of 4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol?
4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol has a molecular weight of 405.54 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol is sourced from PubChem (CID 141166475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).