3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine

C20H19NO2S — CID 10125881

IUPAC3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine
SMILESNCCCOCc1scc2c1-c1ccccc1Oc1ccccc1-2
InChIInChI=1S/C20H19NO2S/c21-10-5-11-22-12-19-20-15-7-2-4-9-18(15)23-17-8-3-1-6-14(17)16(20)13-24-19/h1-4,6-9,13H,5,10-12,21H2
InChIKeyZFKWRTUSABOFNF-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.05
Rot. Bonds5

About 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine

3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine (PubChem CID 10125881) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine.

Molecular Properties

Compound Name3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine
PubChem CID10125881
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine
SMILESNCCCOCc1scc2c1-c1ccccc1Oc1ccccc1-2
InChIInChI=1S/C20H19NO2S/c21-10-5-11-22-12-19-20-15-7-2-4-9-18(15)23-17-8-3-1-6-14(17)16(20)13-24-19/h1-4,6-9,13H,5,10-12,21H2
InChIKeyZFKWRTUSABOFNF-UHFFFAOYSA-N
XLogP5.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine with MolForge

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Related Compounds

3-[(17-chloro-4,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7,9,11,15,17-octaen-3-yl)methoxy]propan-1-amine
CID 10215974
3-[(17-chloro-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine
CID 11740702
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
N-methyl-3-(13-oxa-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-ylmethoxy)propan-1-amine
CID 22478333
3-[[5-(2-methylphenyl)furan-2-yl]methoxy]propan-1-amine
CID 112518463
3-(2-benzothiophen-1-yl)propan-1-amine
CID 66663299
3-(4-phenoxybutoxy)propan-1-amine
CID 82352658
4-[2-(3-aminopropoxy)phenyl]-1,3-thiazol-2-amine
CID 28857982
3-[(2-methoxy-4,6-diphenylphenyl)methoxy]propan-1-amine
CID 140569407
[9-(3-ethoxypropyl)xanthen-9-yl]methanamine
CID 59778276
3-[2-(2-phenoxyethoxy)ethoxy]propan-1-amine
CID 21297450
6-[(4-phenylphenyl)methoxy]hexan-1-amine
CID 22237387

Frequently Asked Questions

What is the IUPAC name of 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine?
The IUPAC name of 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine (CID 10125881) is 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine.
What is the SMILES notation for 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine?
The canonical SMILES for 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine is NCCCOCc1scc2c1-c1ccccc1Oc1ccccc1-2.
What is the InChIKey of 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine?
The InChIKey is ZFKWRTUSABOFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c21-10-5-11-22-12-19-20-15-7-2-4-9-18(15)23-17-8-3-1-6-14(17)16(20)13-24-19/h1-4,6-9,13H,5,10-12,21H2.
What are the key properties of 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine?
3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine has a molecular weight of 337.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-oxa-4-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-3-ylmethoxy)propan-1-amine is sourced from PubChem (CID 10125881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).