2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine

C17H27NOS — CID 107761312

IUPAC2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCc1cc(SC2CCOC2C)ccc1CNCC(C)C
InChIInChI=1S/C17H27NOS/c1-12(2)10-18-11-15-5-6-16(9-13(15)3)20-17-7-8-19-14(17)4/h5-6,9,12,14,17-18H,7-8,10-11H2,1-4H3
InChIKeyJIMYRTNHHNRIBC-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.01
Rot. Bonds6

About 2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine

2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 107761312) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID107761312
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCc1cc(SC2CCOC2C)ccc1CNCC(C)C
InChIInChI=1S/C17H27NOS/c1-12(2)10-18-11-15-5-6-16(9-13(15)3)20-17-7-8-19-14(17)4/h5-6,9,12,14,17-18H,7-8,10-11H2,1-4H3
InChIKeyJIMYRTNHHNRIBC-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine (CID 107761312) is 2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine is Cc1cc(SC2CCOC2C)ccc1CNCC(C)C.
What is the InChIKey of 2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is JIMYRTNHHNRIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-12(2)10-18-11-15-5-6-16(9-13(15)3)20-17-7-8-19-14(17)4/h5-6,9,12,14,17-18H,7-8,10-11H2,1-4H3.
What are the key properties of 2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine?
2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 4.01, 6 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-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 107761312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).