2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine

C16H25NOS — CID 66348132

IUPAC2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1cccc(SCC2CCOC2)c1
InChIInChI=1S/C16H25NOS/c1-13(2)9-17-10-14-4-3-5-16(8-14)19-12-15-6-7-18-11-15/h3-5,8,13,15,17H,6-7,9-12H2,1-2H3
InChIKeyXNNCSJCOQAZZEJ-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.56
Rot. Bonds7

About 2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine

2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 66348132) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID66348132
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1cccc(SCC2CCOC2)c1
InChIInChI=1S/C16H25NOS/c1-13(2)9-17-10-14-4-3-5-16(8-14)19-12-15-6-7-18-11-15/h3-5,8,13,15,17H,6-7,9-12H2,1-2H3
InChIKeyXNNCSJCOQAZZEJ-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
N-[[3-(oxan-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347473
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
1-[3-(oxolan-3-ylmethylsulfanyl)phenyl]ethanone
CID 64661703
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 66349303
2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine (CID 66348132) is 2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine is CC(C)CNCc1cccc(SCC2CCOC2)c1.
What is the InChIKey of 2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is XNNCSJCOQAZZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-13(2)9-17-10-14-4-3-5-16(8-14)19-12-15-6-7-18-11-15/h3-5,8,13,15,17H,6-7,9-12H2,1-2H3.
What are the key properties of 2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66348132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).