N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine

C17H28FN3OS — CID 91086645

IUPACN'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine
SMILESNCCCN[C@H](CCN1CCOCC1)CSc1ccc(F)cc1
InChIInChI=1S/C17H28FN3OS/c18-15-2-4-17(5-3-15)23-14-16(20-8-1-7-19)6-9-21-10-12-22-13-11-21/h2-5,16,20H,1,6-14,19H2/t16-/m1/s1
InChIKeyHHXPLUZIJASENF-MRXNPFEDSA-N
MW341.50 g/mol
LogP1.95
Rot. Bonds10

About N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine

N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine (PubChem CID 91086645) has the molecular formula C17H28FN3OS and a molecular weight of 341.50 g/mol. Its IUPAC name is N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine
PubChem CID91086645
Molecular FormulaC17H28FN3OS
Molecular Weight341.50 g/mol
Exact Mass341.19
IUPAC NameN'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine
SMILESNCCCN[C@H](CCN1CCOCC1)CSc1ccc(F)cc1
InChIInChI=1S/C17H28FN3OS/c18-15-2-4-17(5-3-15)23-14-16(20-8-1-7-19)6-9-21-10-12-22-13-11-21/h2-5,16,20H,1,6-14,19H2/t16-/m1/s1
InChIKeyHHXPLUZIJASENF-MRXNPFEDSA-N
XLogP1.95
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(Phenylthio)butyl]morpholine hydrochloride
CID 2993739
N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 2105521
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 4802479
3-(4-fluorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)propanamide
CID 51072649
4-(4-Phenylsulfanylbutyl)morpholine
CID 2993740
(R)-4-Morpholino-1-(phenylthio)-2-butylamine
CID 25058453
4-[2-(4-Fluorophenyl)sulfanylethyl]morpholine
CID 21317487
(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-amine
CID 67069272
1-(4-Fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-amine
CID 77220594
(2R)-4-[3-(difluoromethoxy)azetidin-1-yl]-1-(4-fluorophenyl)sulfanylbutan-2-amine
CID 171542638
4-(2-Phenylsulfanylethyl)morpholin-4-ium
CID 3715242
2-Morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate
CID 2469420

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine (CID 91086645) is N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine is NCCCN[C@H](CCN1CCOCC1)CSc1ccc(F)cc1.
What is the InChIKey of N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine?
The InChIKey is HHXPLUZIJASENF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H28FN3OS/c18-15-2-4-17(5-3-15)23-14-16(20-8-1-7-19)6-9-21-10-12-22-13-11-21/h2-5,16,20H,1,6-14,19H2/t16-/m1/s1.
What are the key properties of N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine?
N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine has a molecular weight of 341.50 g/mol, XLogP of 1.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 91086645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).