2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine

C16H27N3OS — CID 81424448

IUPAC2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine
SMILESCCCSCc1ncc2c(n1)CCC(CNCCOC)C2
InChIInChI=1S/C16H27N3OS/c1-3-8-21-12-16-18-11-14-9-13(4-5-15(14)19-16)10-17-6-7-20-2/h11,13,17H,3-10,12H2,1-2H3
InChIKeyAHWFJJIXEVTEOJ-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.46
Rot. Bonds9

About 2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine

2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine (PubChem CID 81424448) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine
PubChem CID81424448
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine
SMILESCCCSCc1ncc2c(n1)CCC(CNCCOC)C2
InChIInChI=1S/C16H27N3OS/c1-3-8-21-12-16-18-11-14-9-13(4-5-15(14)19-16)10-17-6-7-20-2/h11,13,17H,3-10,12H2,1-2H3
InChIKeyAHWFJJIXEVTEOJ-UHFFFAOYSA-N
XLogP2.46
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine (CID 81424448) is 2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine is CCCSCc1ncc2c(n1)CCC(CNCCOC)C2.
What is the InChIKey of 2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine?
The InChIKey is AHWFJJIXEVTEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-3-8-21-12-16-18-11-14-9-13(4-5-15(14)19-16)10-17-6-7-20-2/h11,13,17H,3-10,12H2,1-2H3.
What are the key properties of 2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine?
2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine has a molecular weight of 309.48 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[2-(propylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]ethanamine is sourced from PubChem (CID 81424448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).