2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine

C16H25FN2S — CID 114831741

IUPAC2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
SMILESCC1SCCN(C(C)(CN)Cc2cccc(F)c2)C1C
InChIInChI=1S/C16H25FN2S/c1-12-13(2)20-8-7-19(12)16(3,11-18)10-14-5-4-6-15(17)9-14/h4-6,9,12-13H,7-8,10-11,18H2,1-3H3
InChIKeyXJZZCBUIKOYGQC-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.91
Rot. Bonds4

About 2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine

2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine (PubChem CID 114831741) has the molecular formula C16H25FN2S and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
PubChem CID114831741
Molecular FormulaC16H25FN2S
Molecular Weight296.45 g/mol
Exact Mass296.17
IUPAC Name2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
SMILESCC1SCCN(C(C)(CN)Cc2cccc(F)c2)C1C
InChIInChI=1S/C16H25FN2S/c1-12-13(2)20-8-7-19(12)16(3,11-18)10-14-5-4-6-15(17)9-14/h4-6,9,12-13H,7-8,10-11,18H2,1-3H3
InChIKeyXJZZCBUIKOYGQC-UHFFFAOYSA-N
XLogP2.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylpyrrolidin-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
CID 114831157
3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
CID 114831170
2-(3,3-dimethylpiperidin-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
CID 114831451
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
CID 114831379
2-(2,3-dimethylpiperidin-1-yl)-3-(4-fluorophenyl)-2-methylpropan-1-amine
CID 114831347
2-cyclopentyl-1-(3-fluorophenyl)propan-2-amine
CID 114834091
1-(3-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 115608470
(2S,3R)-N-(3-fluorophenyl)-2,3-dimethylthiomorpholine-4-carboxamide
CID 96503644
1,2-bis(3-fluorophenyl)propan-2-amine
CID 60799225
2-[(3-fluorophenyl)methyl]-1,3-dithiane
CID 19793236
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
2-N-(cyclopentylmethyl)-3-(3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 114831415

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine (CID 114831741) is 2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine is CC1SCCN(C(C)(CN)Cc2cccc(F)c2)C1C.
What is the InChIKey of 2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine?
The InChIKey is XJZZCBUIKOYGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2S/c1-12-13(2)20-8-7-19(12)16(3,11-18)10-14-5-4-6-15(17)9-14/h4-6,9,12-13H,7-8,10-11,18H2,1-3H3.
What are the key properties of 2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine?
2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine has a molecular weight of 296.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 114831741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).