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

C16H28ClNOS — CID 3041714

IUPAC2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCCCCNC(C)C(O)c1ccc(SC(C)C)cc1.Cl
InChIInChI=1S/C16H27NOS.ClH/c1-5-6-11-17-13(4)16(18)14-7-9-15(10-8-14)19-12(2)3;/h7-10,12-13,16-18H,5-6,11H2,1-4H3;1H
InChIKeyQPMLWLFNYCZSRR-UHFFFAOYSA-N
MW317.93 g/mol
LogP4.42
Rot. Bonds8

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

2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride (PubChem CID 3041714) has the molecular formula C16H28ClNOS and a molecular weight of 317.93 g/mol. Its IUPAC name is 2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
PubChem CID3041714
Molecular FormulaC16H28ClNOS
Molecular Weight317.93 g/mol
Exact Mass317.16
IUPAC Name2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCCCCNC(C)C(O)c1ccc(SC(C)C)cc1.Cl
InChIInChI=1S/C16H27NOS.ClH/c1-5-6-11-17-13(4)16(18)14-7-9-15(10-8-14)19-12(2)3;/h7-10,12-13,16-18H,5-6,11H2,1-4H3;1H
InChIKeyQPMLWLFNYCZSRR-UHFFFAOYSA-N
XLogP4.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.93
LogP ≤ 54.42
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-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The IUPAC name of 2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride (CID 3041714) is 2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for 2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for 2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride is CCCCNC(C)C(O)c1ccc(SC(C)C)cc1.Cl.
What is the InChIKey of 2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The InChIKey is QPMLWLFNYCZSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS.ClH/c1-5-6-11-17-13(4)16(18)14-7-9-15(10-8-14)19-12(2)3;/h7-10,12-13,16-18H,5-6,11H2,1-4H3;1H.
What are the key properties of 2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
2-(butylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride has a molecular weight of 317.93 g/mol, XLogP of 4.42, 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-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 3041714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).