2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride

C15H26ClNOS — CID 3041726

IUPAC2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride
SMILESCCCCNC(CC)C(O)c1ccc(SC)cc1.Cl
InChIInChI=1S/C15H25NOS.ClH/c1-4-6-11-16-14(5-2)15(17)12-7-9-13(18-3)10-8-12;/h7-10,14-17H,4-6,11H2,1-3H3;1H
InChIKeyDTZIBAUDPPBOID-UHFFFAOYSA-N
MW303.90 g/mol
LogP4.03
Rot. Bonds8

About 2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride

2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride (PubChem CID 3041726) has the molecular formula C15H26ClNOS and a molecular weight of 303.90 g/mol. Its IUPAC name is 2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride
PubChem CID3041726
Molecular FormulaC15H26ClNOS
Molecular Weight303.90 g/mol
Exact Mass303.14
IUPAC Name2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride
SMILESCCCCNC(CC)C(O)c1ccc(SC)cc1.Cl
InChIInChI=1S/C15H25NOS.ClH/c1-4-6-11-16-14(5-2)15(17)12-7-9-13(18-3)10-8-12;/h7-10,14-17H,4-6,11H2,1-3H3;1H
InChIKeyDTZIBAUDPPBOID-UHFFFAOYSA-N
XLogP4.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.90
LogP ≤ 54.03
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 2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride?
The IUPAC name of 2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride (CID 3041726) is 2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for 2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for 2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride is CCCCNC(CC)C(O)c1ccc(SC)cc1.Cl.
What is the InChIKey of 2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride?
The InChIKey is DTZIBAUDPPBOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS.ClH/c1-4-6-11-16-14(5-2)15(17)12-7-9-13(18-3)10-8-12;/h7-10,14-17H,4-6,11H2,1-3H3;1H.
What are the key properties of 2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride?
2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride has a molecular weight of 303.90 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-(4-methylsulfanylphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 3041726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).