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

C14H24ClNOS — CID 3041718

IUPAC2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCCCCNC(C)C(O)c1ccc(SC)cc1.Cl
InChIInChI=1S/C14H23NOS.ClH/c1-4-5-10-15-11(2)14(16)12-6-8-13(17-3)9-7-12;/h6-9,11,14-16H,4-5,10H2,1-3H3;1H
InChIKeyINVKXWOPUIPVDC-UHFFFAOYSA-N
MW289.87 g/mol
LogP3.64
Rot. Bonds7

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

2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride (PubChem CID 3041718) has the molecular formula C14H24ClNOS and a molecular weight of 289.87 g/mol. Its IUPAC name is 2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride
PubChem CID3041718
Molecular FormulaC14H24ClNOS
Molecular Weight289.87 g/mol
Exact Mass289.13
IUPAC Name2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCCCCNC(C)C(O)c1ccc(SC)cc1.Cl
InChIInChI=1S/C14H23NOS.ClH/c1-4-5-10-15-11(2)14(16)12-6-8-13(17-3)9-7-12;/h6-9,11,14-16H,4-5,10H2,1-3H3;1H
InChIKeyINVKXWOPUIPVDC-UHFFFAOYSA-N
XLogP3.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.87
LogP ≤ 53.64
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)propan-1-ol;hydrochloride?
The IUPAC name of 2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride (CID 3041718) is 2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for 2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for 2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride is CCCCNC(C)C(O)c1ccc(SC)cc1.Cl.
What is the InChIKey of 2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride?
The InChIKey is INVKXWOPUIPVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS.ClH/c1-4-5-10-15-11(2)14(16)12-6-8-13(17-3)9-7-12;/h6-9,11,14-16H,4-5,10H2,1-3H3;1H.
What are the key properties of 2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride?
2-(butylamino)-1-(4-methylsulfanylphenyl)propan-1-ol;hydrochloride has a molecular weight of 289.87 g/mol, XLogP of 3.64, 7 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)propan-1-ol;hydrochloride is sourced from PubChem (CID 3041718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).