2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride

C16H28ClNOS — CID 3041716

IUPAC2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCCC(C)NC(C)C(O)c1ccc(SC(C)C)cc1.Cl
InChIInChI=1S/C16H27NOS.ClH/c1-6-12(4)17-13(5)16(18)14-7-9-15(10-8-14)19-11(2)3;/h7-13,16-18H,6H2,1-5H3;1H
InChIKeyORHSMLPFWBFEJD-UHFFFAOYSA-N
MW317.93 g/mol
LogP4.42
Rot. Bonds7

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

2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride (PubChem CID 3041716) has the molecular formula C16H28ClNOS and a molecular weight of 317.93 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
PubChem CID3041716
Molecular FormulaC16H28ClNOS
Molecular Weight317.93 g/mol
Exact Mass317.16
IUPAC Name2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCCC(C)NC(C)C(O)c1ccc(SC(C)C)cc1.Cl
InChIInChI=1S/C16H27NOS.ClH/c1-6-12(4)17-13(5)16(18)14-7-9-15(10-8-14)19-11(2)3;/h7-13,16-18H,6H2,1-5H3;1H
InChIKeyORHSMLPFWBFEJD-UHFFFAOYSA-N
XLogP4.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The IUPAC name of 2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride (CID 3041716) is 2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for 2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for 2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride is CCC(C)NC(C)C(O)c1ccc(SC(C)C)cc1.Cl.
What is the InChIKey of 2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The InChIKey is ORHSMLPFWBFEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS.ClH/c1-6-12(4)17-13(5)16(18)14-7-9-15(10-8-14)19-11(2)3;/h7-13,16-18H,6H2,1-5H3;1H.
What are the key properties of 2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride has a molecular weight of 317.93 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 3041716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).