2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine

C17H27NOS — CID 106496534

IUPAC2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCc1cc(SCC2CCCO2)ccc1CNC(C)(C)C
InChIInChI=1S/C17H27NOS/c1-13-10-16(20-12-15-6-5-9-19-15)8-7-14(13)11-18-17(2,3)4/h7-8,10,15,18H,5-6,9,11-12H2,1-4H3
InChIKeyNKBIIYXLLJOTSY-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.15
Rot. Bonds5

About 2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine

2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 106496534) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID106496534
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCc1cc(SCC2CCCO2)ccc1CNC(C)(C)C
InChIInChI=1S/C17H27NOS/c1-13-10-16(20-12-15-6-5-9-19-15)8-7-14(13)11-18-17(2,3)4/h7-8,10,15,18H,5-6,9,11-12H2,1-4H3
InChIKeyNKBIIYXLLJOTSY-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[[2-(oxolan-2-ylmethylsulfanyl)pyrimidin-5-yl]methyl]propan-2-amine
CID 106496585
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
CID 106494659
2-[4-[(tert-butylamino)methyl]-3-methylphenyl]sulfanylacetamide
CID 114231407
4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447
N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 65158549
2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494047
2-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136
N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine
CID 66346845
2-[(4-phenylphenyl)sulfanylmethyl]oxolane
CID 60518989
3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline
CID 106493960
[4-methyl-2-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494989
2-methyl-N-[[3-methyl-2-(oxan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115954254

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine (CID 106496534) is 2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine is Cc1cc(SCC2CCCO2)ccc1CNC(C)(C)C.
What is the InChIKey of 2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is NKBIIYXLLJOTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-13-10-16(20-12-15-6-5-9-19-15)8-7-14(13)11-18-17(2,3)4/h7-8,10,15,18H,5-6,9,11-12H2,1-4H3.
What are the key properties of 2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 293.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 106496534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).