1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine

C14H21NOS — CID 64625961

IUPAC1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine
SMILESCc1ccccc1C(N)CSC1CCOCC1
InChIInChI=1S/C14H21NOS/c1-11-4-2-3-5-13(11)14(15)10-17-12-6-8-16-9-7-12/h2-5,12,14H,6-10,15H2,1H3
InChIKeyXHZLIMRBFAJFCX-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.91
Rot. Bonds4

About 1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine

1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine (PubChem CID 64625961) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine
PubChem CID64625961
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine
SMILESCc1ccccc1C(N)CSC1CCOCC1
InChIInChI=1S/C14H21NOS/c1-11-4-2-3-5-13(11)14(15)10-17-12-6-8-16-9-7-12/h2-5,12,14H,6-10,15H2,1H3
InChIKeyXHZLIMRBFAJFCX-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyloxolan-3-yl)sulfanyl-1-(2-methylphenyl)ethanamine
CID 107762814
N'-methyl-1-(2-methylphenyl)-N'-(oxan-4-yl)ethane-1,2-diamine
CID 43611052
N'-methyl-1-(2-methylphenyl)-N'-(oxan-4-yl)propane-1,3-diamine
CID 62629255
(S)-(2-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171242964
2-(oxan-4-ylsulfanyl)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 64626162
2-cyclopentylsulfanyl-1-naphthalen-1-ylethanamine
CID 64627941
2-cyclopentylsulfanyl-1-(4-fluoro-2-methylphenyl)ethanamine
CID 65138607
2-cyclohexylsulfanyl-1-(7-methyl-1-benzofuran-2-yl)ethanamine
CID 114729022
1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 62996267
1-naphthalen-1-yl-2-(oxetan-3-ylsulfanyl)ethanamine
CID 79332636
2-cyclohexylsulfanyl-1-(2,4,5-trimethylphenyl)ethanamine
CID 65139652
3-amino-2-(2-methylphenyl)-1-(oxan-4-yl)propan-1-ol
CID 65186566

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine?
The IUPAC name of 1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine (CID 64625961) is 1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine.
What is the SMILES notation for 1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine?
The canonical SMILES for 1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine is Cc1ccccc1C(N)CSC1CCOCC1.
What is the InChIKey of 1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine?
The InChIKey is XHZLIMRBFAJFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11-4-2-3-5-13(11)14(15)10-17-12-6-8-16-9-7-12/h2-5,12,14H,6-10,15H2,1H3.
What are the key properties of 1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine?
1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine has a molecular weight of 251.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine is sourced from PubChem (CID 64625961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).