2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine

C17H27NOS — CID 63814244

IUPAC2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCc1cc(SC2CCOCC2)ccc1CNCC(C)C
InChIInChI=1S/C17H27NOS/c1-13(2)11-18-12-15-4-5-17(10-14(15)3)20-16-6-8-19-9-7-16/h4-5,10,13,16,18H,6-9,11-12H2,1-3H3
InChIKeyIETBANFGPCOSQP-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.01
Rot. Bonds6

About 2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine

2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 63814244) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID63814244
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCc1cc(SC2CCOCC2)ccc1CNCC(C)C
InChIInChI=1S/C17H27NOS/c1-13(2)11-18-12-15-4-5-17(10-14(15)3)20-16-6-8-19-9-7-16/h4-5,10,13,16,18H,6-9,11-12H2,1-3H3
InChIKeyIETBANFGPCOSQP-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-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine (CID 63814244) is 2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine is Cc1cc(SC2CCOCC2)ccc1CNCC(C)C.
What is the InChIKey of 2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is IETBANFGPCOSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-13(2)11-18-12-15-4-5-17(10-14(15)3)20-16-6-8-19-9-7-16/h4-5,10,13,16,18H,6-9,11-12H2,1-3H3.
What are the key properties of 2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine?
2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]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-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63814244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).