2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol

C13H21NOS — CID 116945647

IUPAC2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol
SMILESCSc1ccc(C(N)C(CO)C(C)C)cc1
InChIInChI=1S/C13H21NOS/c1-9(2)12(8-15)13(14)10-4-6-11(16-3)7-5-10/h4-7,9,12-13,15H,8,14H2,1-3H3
InChIKeyOJSQGKYLNVJIIU-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.67
Rot. Bonds5

About 2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol

2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol (PubChem CID 116945647) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol
PubChem CID116945647
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol
SMILESCSc1ccc(C(N)C(CO)C(C)C)cc1
InChIInChI=1S/C13H21NOS/c1-9(2)12(8-15)13(14)10-4-6-11(16-3)7-5-10/h4-7,9,12-13,15H,8,14H2,1-3H3
InChIKeyOJSQGKYLNVJIIU-UHFFFAOYSA-N
XLogP2.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[amino-[4-(2-methylpropyl)phenyl]methyl]-3-methylbutan-1-ol
CID 116945596
(1S,2S)-1-amino-1-(4-methylsulfanylphenyl)propan-2-ol
CID 55270641
2-[amino-(3,4-dimethylphenyl)methyl]-3-methylbutan-1-ol
CID 116945577
(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride
CID 171212740
(1S)-1-(4-methylsulfanylphenyl)ethanamine;hydrochloride
CID 53484788
1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
CID 15747198
2-[amino-(3-bromophenyl)methyl]-3-methylbutan-1-ol
CID 116945676
2-[amino(pyridin-3-yl)methyl]-3-methylbutan-1-ol
CID 116945678
N-methyl-1-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 116960272
5-methyl-1-(4-methylsulfanylphenyl)hexan-1-amine
CID 105028980
[1-[amino-(4-methylsulfanylphenyl)methyl]cyclobutyl]methanol
CID 116944221
(1S,2R)-1-amino-1-(4-methylsulfanylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171270436

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol?
The IUPAC name of 2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol (CID 116945647) is 2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol?
The canonical SMILES for 2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol is CSc1ccc(C(N)C(CO)C(C)C)cc1.
What is the InChIKey of 2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol?
The InChIKey is OJSQGKYLNVJIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9(2)12(8-15)13(14)10-4-6-11(16-3)7-5-10/h4-7,9,12-13,15H,8,14H2,1-3H3.
What are the key properties of 2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol?
2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-methylsulfanylphenyl)methyl]-3-methylbutan-1-ol is sourced from PubChem (CID 116945647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).