2-propoxy-4-thiomorpholin-4-ylaniline

C13H20N2OS — CID 63672277

IUPAC2-propoxy-4-thiomorpholin-4-ylaniline
SMILESCCCOc1cc(N2CCSCC2)ccc1N
InChIInChI=1S/C13H20N2OS/c1-2-7-16-13-10-11(3-4-12(13)14)15-5-8-17-9-6-15/h3-4,10H,2,5-9,14H2,1H3
InChIKeyNYJGCBKSWWMWEY-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.61
Rot. Bonds4

About 2-propoxy-4-thiomorpholin-4-ylaniline

2-propoxy-4-thiomorpholin-4-ylaniline (PubChem CID 63672277) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-propoxy-4-thiomorpholin-4-ylaniline.

Molecular Properties

Compound Name2-propoxy-4-thiomorpholin-4-ylaniline
PubChem CID63672277
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-propoxy-4-thiomorpholin-4-ylaniline
SMILESCCCOc1cc(N2CCSCC2)ccc1N
InChIInChI=1S/C13H20N2OS/c1-2-7-16-13-10-11(3-4-12(13)14)15-5-8-17-9-6-15/h3-4,10H,2,5-9,14H2,1H3
InChIKeyNYJGCBKSWWMWEY-UHFFFAOYSA-N
XLogP2.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-propoxyphenyl)piperidin-4-ol
CID 63672435
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline
CID 63670322
4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline
CID 63669983
4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline
CID 63671935
4-(4-butan-2-ylpiperazin-1-yl)-2-propoxyaniline
CID 63677340
4-(3-methylpyrrolidin-1-yl)-2-propoxyaniline
CID 63671675
4-(4-amino-3-propoxyphenyl)-1-methylpiperazin-2-one
CID 64682580
1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one
CID 63675370
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline
CID 115558926
4-(2,2-dimethylpyrrolidin-1-yl)-2-propoxyaniline
CID 63675552
2-propan-2-yloxy-4-(1,4-thiazepan-4-yl)aniline
CID 83002240
1-(4-amino-3-propoxyphenyl)piperidine-3-carboxamide
CID 63669903

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-4-thiomorpholin-4-ylaniline?
The IUPAC name of 2-propoxy-4-thiomorpholin-4-ylaniline (CID 63672277) is 2-propoxy-4-thiomorpholin-4-ylaniline.
What is the SMILES notation for 2-propoxy-4-thiomorpholin-4-ylaniline?
The canonical SMILES for 2-propoxy-4-thiomorpholin-4-ylaniline is CCCOc1cc(N2CCSCC2)ccc1N.
What is the InChIKey of 2-propoxy-4-thiomorpholin-4-ylaniline?
The InChIKey is NYJGCBKSWWMWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-7-16-13-10-11(3-4-12(13)14)15-5-8-17-9-6-15/h3-4,10H,2,5-9,14H2,1H3.
What are the key properties of 2-propoxy-4-thiomorpholin-4-ylaniline?
2-propoxy-4-thiomorpholin-4-ylaniline has a molecular weight of 252.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-4-thiomorpholin-4-ylaniline is sourced from PubChem (CID 63672277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).