(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol

C24H35NO4 — CID 10201083

IUPAC(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
SMILESCCCCCCOc1ccc(OC[C@@H](O)CNCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H35NO4/c1-3-4-5-6-17-28-23-11-13-24(14-12-23)29-19-21(26)18-25-16-15-20-7-9-22(27-2)10-8-20/h7-14,21,25-26H,3-6,15-19H2,1-2H3/t21-/m0/s1
InChIKeyUSXPSTMJJLVIQU-NRFANRHFSA-N
MW401.55 g/mol
LogP4.23
Rot. Bonds15

About (2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol

(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol (PubChem CID 10201083) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
PubChem CID10201083
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol
SMILESCCCCCCOc1ccc(OC[C@@H](O)CNCCc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H35NO4/c1-3-4-5-6-17-28-23-11-13-24(14-12-23)29-19-21(26)18-25-16-15-20-7-9-22(27-2)10-8-20/h7-14,21,25-26H,3-6,15-19H2,1-2H3/t21-/m0/s1
InChIKeyUSXPSTMJJLVIQU-NRFANRHFSA-N
XLogP4.23
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10296289
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
(2S)-1-(4-ethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39356436
1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
N-[2-(4-methoxyphenyl)ethyl]heptan-1-amine
CID 43089137
1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
4-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]butan-2-ol
CID 64913738
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-[2-(2-hydroxyethoxy)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60633049
1-[3-(dimethylamino)propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60635246
1-(4-methoxyphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585709

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol (CID 10201083) is (2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol is CCCCCCOc1ccc(OC[C@@H](O)CNCCc2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
The InChIKey is USXPSTMJJLVIQU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H35NO4/c1-3-4-5-6-17-28-23-11-13-24(14-12-23)29-19-21(26)18-25-16-15-20-7-9-22(27-2)10-8-20/h7-14,21,25-26H,3-6,15-19H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol?
(2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol has a molecular weight of 401.55 g/mol, XLogP of 4.23, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-hexoxyphenoxy)-3-[2-(4-methoxyphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 10201083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).