4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol

C26H31NO3 — CID 141094592

IUPAC4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol
SMILESCCCc1cccc(-c2ccc(OCCN[C@H](C)[C@@H](O)c3ccc(O)cc3)cc2)c1
InChIInChI=1S/C26H31NO3/c1-3-5-20-6-4-7-23(18-20)21-10-14-25(15-11-21)30-17-16-27-19(2)26(29)22-8-12-24(28)13-9-22/h4,6-15,18-19,26-29H,3,5,16-17H2,1-2H3/t19-,26-/m1/s1
InChIKeyUWHSWXHTSRQBBT-NIYFSFCBSA-N
MW405.54 g/mol
LogP5.10
Rot. Bonds10

About 4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol

4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol (PubChem CID 141094592) 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-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol
PubChem CID141094592
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol
SMILESCCCc1cccc(-c2ccc(OCCN[C@H](C)[C@@H](O)c3ccc(O)cc3)cc2)c1
InChIInChI=1S/C26H31NO3/c1-3-5-20-6-4-7-23(18-20)21-10-14-25(15-11-21)30-17-16-27-19(2)26(29)22-8-12-24(28)13-9-22/h4,6-15,18-19,26-29H,3,5,16-17H2,1-2H3/t19-,26-/m1/s1
InChIKeyUWHSWXHTSRQBBT-NIYFSFCBSA-N
XLogP5.10
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.10
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-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141166475
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281
4-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]phenyl]-3-methylbenzoic acid
CID 10320009
4-[(1S,2R)-2-[2-[2-fluoro-4-(2-propylphenyl)phenoxy]ethylamino]-1-hydroxypropyl]phenol
CID 141166481
(1S,2R)-2-(2-phenylethylamino)-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 69303183
benzyl 4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 68544588
2-(propylamino)-1-(4-propylphenyl)propan-1-ol
CID 82316044
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 69104166
2-(3-ethoxypropylamino)-1-(4-propylphenyl)propan-1-ol
CID 82316067
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)ethylamino]-1-hydroxypropyl]phenol
CID 23090805
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
3-methyl-N-[2-(4-phenylphenoxy)ethyl]butan-2-amine
CID 63517055

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol?
The IUPAC name of 4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol (CID 141094592) is 4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol.
What is the SMILES notation for 4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol?
The canonical SMILES for 4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol is CCCc1cccc(-c2ccc(OCCN[C@H](C)[C@@H](O)c3ccc(O)cc3)cc2)c1.
What is the InChIKey of 4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol?
The InChIKey is UWHSWXHTSRQBBT-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H31NO3/c1-3-5-20-6-4-7-23(18-20)21-10-14-25(15-11-21)30-17-16-27-19(2)26(29)22-8-12-24(28)13-9-22/h4,6-15,18-19,26-29H,3,5,16-17H2,1-2H3/t19-,26-/m1/s1.
What are the key properties of 4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol?
4-[(1S,2R)-1-hydroxy-2-[2-[4-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol has a molecular weight of 405.54 g/mol, XLogP of 5.10, 10 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-(3-propylphenyl)phenoxy]ethylamino]propyl]phenol is sourced from PubChem (CID 141094592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).