(1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

C20H35NOS — CID 6604413

IUPAC(1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
SMILESCCCCCCCCN[C@@H](C)[C@H](O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m0/s1
InChIKeyBFCDFTHTSVTWOG-PXNSSMCTSA-N
MW337.57 g/mol
LogP5.56
Rot. Bonds12

About (1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

(1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol (PubChem CID 6604413) has the molecular formula C20H35NOS and a molecular weight of 337.57 g/mol. Its IUPAC name is (1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
PubChem CID6604413
Molecular FormulaC20H35NOS
Molecular Weight337.57 g/mol
Exact Mass337.24
IUPAC Name(1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
SMILESCCCCCCCCN[C@@H](C)[C@H](O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m0/s1
InChIKeyBFCDFTHTSVTWOG-PXNSSMCTSA-N
XLogP5.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-((1-Methylethyl)thio)-alpha-(1-(octylamino)ethyl)benzenemethanol
CID 5354
alpha-(((1-Methylethyl)amino)methyl)benzenemethanol
CID 20119
Tibalosin
CID 76971717
Benzenemethanol, alpha-(1-((3,3-di-3-thienyl-2-propenyl)amino)ethyl)-, (R-(R*,S*))-
CID 3033341
Suloctidil (USAN/INN)
CID 657255
1-(3-Chlorophenyl)-2-[1-(4-propan-2-ylsulfanylphenyl)propan-2-ylamino]ethanol;hydrochloride
CID 44522722
2-[1-(4-Tert-butylsulfanylphenyl)propan-2-ylamino]-1-(3-chlorophenyl)ethanol;hydrobromide
CID 44522734
1-(3-Chlorophenyl)-2-[1-(4-heptylsulfanylphenyl)propan-2-ylamino]ethanol;hydrobromide
CID 44522736
1-(3-Chlorophenyl)-2-[1-[4-(2-methoxyethylsulfanyl)phenyl]propan-2-ylamino]ethanol;hydrochloride
CID 44522756
1-(3-Chlorophenyl)-2-[1-[4-(2-phenylsulfanylethylsulfanyl)phenyl]propan-2-ylamino]ethanol
CID 44522759
(1S,2R)-2-amino-3-bromo-1-(4-methylsulfanylphenyl)propan-1-ol;hydrobromide
CID 45263171
(1S,2R)-1-phenyl-2-(tetradecylamino)propan-1-ol;hydrochloride
CID 49797464

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
The IUPAC name of (1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol (CID 6604413) is (1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol is CCCCCCCCN[C@@H](C)[C@H](O)c1ccc(SC(C)C)cc1.
What is the InChIKey of (1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
The InChIKey is BFCDFTHTSVTWOG-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of (1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol?
(1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol has a molecular weight of 337.57 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 6604413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).