1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride

C23H40ClNOS — CID 3041724

IUPAC1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride
SMILESCCCCCCCCNC(C)C(O)c1ccc(SC2CCCCC2)cc1.Cl
InChIInChI=1S/C23H39NOS.ClH/c1-3-4-5-6-7-11-18-24-19(2)23(25)20-14-16-22(17-15-20)26-21-12-9-8-10-13-21;/h14-17,19,21,23-25H,3-13,18H2,1-2H3;1H
InChIKeyKQEZHCLTMPZEIF-UHFFFAOYSA-N
MW414.10 g/mol
LogP6.91
Rot. Bonds12

About 1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride

1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride (PubChem CID 3041724) has the molecular formula C23H40ClNOS and a molecular weight of 414.10 g/mol. Its IUPAC name is 1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride
PubChem CID3041724
Molecular FormulaC23H40ClNOS
Molecular Weight414.10 g/mol
Exact Mass413.25
IUPAC Name1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride
SMILESCCCCCCCCNC(C)C(O)c1ccc(SC2CCCCC2)cc1.Cl
InChIInChI=1S/C23H39NOS.ClH/c1-3-4-5-6-7-11-18-24-19(2)23(25)20-14-16-22(17-15-20)26-21-12-9-8-10-13-21;/h14-17,19,21,23-25H,3-13,18H2,1-2H3;1H
InChIKeyKQEZHCLTMPZEIF-UHFFFAOYSA-N
XLogP6.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.10
LogP ≤ 56.91
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride?
The IUPAC name of 1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride (CID 3041724) is 1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride.
What is the SMILES notation for 1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride?
The canonical SMILES for 1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride is CCCCCCCCNC(C)C(O)c1ccc(SC2CCCCC2)cc1.Cl.
What is the InChIKey of 1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride?
The InChIKey is KQEZHCLTMPZEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NOS.ClH/c1-3-4-5-6-7-11-18-24-19(2)23(25)20-14-16-22(17-15-20)26-21-12-9-8-10-13-21;/h14-17,19,21,23-25H,3-13,18H2,1-2H3;1H.
What are the key properties of 1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride?
1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride has a molecular weight of 414.10 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride is sourced from PubChem (CID 3041724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).