4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol

C16H27NOS — CID 103717034

IUPAC4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol
SMILESCSc1ccc(C(C)NCC(O)CC(C)(C)C)cc1
InChIInChI=1S/C16H27NOS/c1-12(13-6-8-15(19-5)9-7-13)17-11-14(18)10-16(2,3)4/h6-9,12,14,17-18H,10-11H2,1-5H3
InChIKeyKIOKVAJRVHCEEJ-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.86
Rot. Bonds6

About 4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol

4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol (PubChem CID 103717034) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is 4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol
PubChem CID103717034
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol
SMILESCSc1ccc(C(C)NCC(O)CC(C)(C)C)cc1
InChIInChI=1S/C16H27NOS/c1-12(13-6-8-15(19-5)9-7-13)17-11-14(18)10-16(2,3)4/h6-9,12,14,17-18H,10-11H2,1-5H3
InChIKeyKIOKVAJRVHCEEJ-UHFFFAOYSA-N
XLogP3.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-1-(1-phenylethylamino)pentan-2-ol
CID 103717042
4,4-dimethyl-1-[1-(4-propan-2-yloxyphenyl)ethylamino]pentan-2-ol
CID 103784440
2-methyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol
CID 113246998
4-methoxy-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-2-amine
CID 43693156
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079
1-[1-(5-bromofuran-2-yl)ethylamino]-4,4-dimethylpentan-2-ol
CID 107093693
1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 172687995
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-2-ol
CID 65337707
4,4-dimethyl-1-[(2-methyl-1-phenylpropyl)amino]pentan-2-ol
CID 103910841
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine
CID 60890077
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
CID 65347964

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol?
The IUPAC name of 4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol (CID 103717034) is 4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol.
What is the SMILES notation for 4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol?
The canonical SMILES for 4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol is CSc1ccc(C(C)NCC(O)CC(C)(C)C)cc1.
What is the InChIKey of 4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol?
The InChIKey is KIOKVAJRVHCEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-12(13-6-8-15(19-5)9-7-13)17-11-14(18)10-16(2,3)4/h6-9,12,14,17-18H,10-11H2,1-5H3.
What are the key properties of 4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol?
4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol has a molecular weight of 281.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol is sourced from PubChem (CID 103717034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).