N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine

C15H31NOS — CID 114113336

IUPACN-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCCSCCCC1(CNCC(C)C)CCCOC1
InChIInChI=1S/C15H31NOS/c1-4-18-10-6-8-15(7-5-9-17-13-15)12-16-11-14(2)3/h14,16H,4-13H2,1-3H3
InChIKeyWNDIPAJDAGMPOZ-UHFFFAOYSA-N
MW273.49 g/mol
LogP3.56
Rot. Bonds9

About N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine

N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 114113336) has the molecular formula C15H31NOS and a molecular weight of 273.49 g/mol. Its IUPAC name is N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID114113336
Molecular FormulaC15H31NOS
Molecular Weight273.49 g/mol
Exact Mass273.21
IUPAC NameN-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCCSCCCC1(CNCC(C)C)CCCOC1
InChIInChI=1S/C15H31NOS/c1-4-18-10-6-8-15(7-5-9-17-13-15)12-16-11-14(2)3/h14,16H,4-13H2,1-3H3
InChIKeyWNDIPAJDAGMPOZ-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine (CID 114113336) is N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine is CCSCCCC1(CNCC(C)C)CCCOC1.
What is the InChIKey of N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is WNDIPAJDAGMPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NOS/c1-4-18-10-6-8-15(7-5-9-17-13-15)12-16-11-14(2)3/h14,16H,4-13H2,1-3H3.
What are the key properties of N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 273.49 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-ethylsulfanylpropyl)oxan-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114113336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).