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

C18H32ClNOS — CID 3041720

IUPAC1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride
SMILESCCCCCCCCNC(C)C(O)c1ccc(SC)cc1.Cl
InChIInChI=1S/C18H31NOS.ClH/c1-4-5-6-7-8-9-14-19-15(2)18(20)16-10-12-17(21-3)13-11-16;/h10-13,15,18-20H,4-9,14H2,1-3H3;1H
InChIKeySQIHMVNZMGAKEP-UHFFFAOYSA-N
MW345.98 g/mol
LogP5.20
Rot. Bonds11

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

1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride (PubChem CID 3041720) has the molecular formula C18H32ClNOS and a molecular weight of 345.98 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride
PubChem CID3041720
Molecular FormulaC18H32ClNOS
Molecular Weight345.98 g/mol
Exact Mass345.19
IUPAC Name1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride
SMILESCCCCCCCCNC(C)C(O)c1ccc(SC)cc1.Cl
InChIInChI=1S/C18H31NOS.ClH/c1-4-5-6-7-8-9-14-19-15(2)18(20)16-10-12-17(21-3)13-11-16;/h10-13,15,18-20H,4-9,14H2,1-3H3;1H
InChIKeySQIHMVNZMGAKEP-UHFFFAOYSA-N
XLogP5.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.98
LogP ≤ 55.20
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-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride (CID 3041720) is 1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride is CCCCCCCCNC(C)C(O)c1ccc(SC)cc1.Cl.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride?
The InChIKey is SQIHMVNZMGAKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS.ClH/c1-4-5-6-7-8-9-14-19-15(2)18(20)16-10-12-17(21-3)13-11-16;/h10-13,15,18-20H,4-9,14H2,1-3H3;1H.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride?
1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride has a molecular weight of 345.98 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-(octylamino)propan-1-ol;hydrochloride is sourced from PubChem (CID 3041720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).