2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol

C13H21NOS — CID 111434426

IUPAC2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol
SMILESCSCC(NCC(C)(C)O)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-13(2,15)10-14-12(9-16-3)11-7-5-4-6-8-11/h4-8,12,14-15H,9-10H2,1-3H3
InChIKeyINXVQSNJZNXAIT-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.45
Rot. Bonds6

About 2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol

2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol (PubChem CID 111434426) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol
PubChem CID111434426
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol
SMILESCSCC(NCC(C)(C)O)c1ccccc1
InChIInChI=1S/C13H21NOS/c1-13(2,15)10-14-12(9-16-3)11-7-5-4-6-8-11/h4-8,12,14-15H,9-10H2,1-3H3
InChIKeyINXVQSNJZNXAIT-UHFFFAOYSA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[[(1R)-1-phenylpropyl]amino]propan-2-ol
CID 94396195
2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetic acid
CID 62110373
2-phenyl-1-(1-phenylpropylamino)propan-2-ol
CID 62374681
1-(benzhydrylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 103948401
(2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol
CID 103789127
2-methyl-1-(1-phenylbutylamino)butan-2-ol
CID 65107747
1-(1-methylsulfanylpropan-2-ylamino)-2-phenylpropan-2-ol
CID 115638973
ethyl 2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetate
CID 113357564
1-[1-(3-bromophenyl)propylamino]-2-methylpropan-2-ol
CID 65103778
(2R)-2-methylsulfanyl-N-[(1S)-2-methylsulfanyl-1-phenylethyl]propanamide
CID 97214831
N-(2,2-dimethylpropyl)-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 61324922
(1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine
CID 99615093

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol (CID 111434426) is 2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol is CSCC(NCC(C)(C)O)c1ccccc1.
What is the InChIKey of 2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol?
The InChIKey is INXVQSNJZNXAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-13(2,15)10-14-12(9-16-3)11-7-5-4-6-8-11/h4-8,12,14-15H,9-10H2,1-3H3.
What are the key properties of 2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol?
2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol has a molecular weight of 239.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylsulfanyl-1-phenylethyl)amino]propan-2-ol is sourced from PubChem (CID 111434426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).