3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine

C15H23FN2S — CID 114831170

IUPAC3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCC(CN)(Cc1cccc(F)c1)N1CCCSCC1
InChIInChI=1S/C15H23FN2S/c1-15(12-17,18-6-3-8-19-9-7-18)11-13-4-2-5-14(16)10-13/h2,4-5,10H,3,6-9,11-12,17H2,1H3
InChIKeyONBZYLKHUPVFON-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.52
Rot. Bonds4

About 3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine

3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 114831170) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID114831170
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCC(CN)(Cc1cccc(F)c1)N1CCCSCC1
InChIInChI=1S/C15H23FN2S/c1-15(12-17,18-6-3-8-19-9-7-18)11-13-4-2-5-14(16)10-13/h2,4-5,10H,3,6-9,11-12,17H2,1H3
InChIKeyONBZYLKHUPVFON-UHFFFAOYSA-N
XLogP2.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethylpiperidin-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
CID 114831451
2-(2,3-dimethylthiomorpholin-4-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
CID 114831741
2-(2-ethylpyrrolidin-1-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
CID 114831157
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-(3-fluorophenyl)-2-methylpropan-1-amine
CID 114831379
3-(3-methoxyphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 84746685
3-(4-ethylphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 84752283
2-cyclopentyl-1-(3-fluorophenyl)propan-2-amine
CID 114834091
3-(2-methoxyphenyl)-2-methyl-2-thiomorpholin-4-ylpropan-1-amine
CID 54933322
3-(3-amino-2-methyl-2-piperazin-1-ylpropyl)phenol
CID 84752324
2-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-phenylpropan-1-amine
CID 55150857
1-(3-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 115608470
3-ethyl-1-(3-fluorophenyl)-2-methylpentan-2-amine
CID 114833983

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine (CID 114831170) is 3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine is CC(CN)(Cc1cccc(F)c1)N1CCCSCC1.
What is the InChIKey of 3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is ONBZYLKHUPVFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-15(12-17,18-6-3-8-19-9-7-18)11-13-4-2-5-14(16)10-13/h2,4-5,10H,3,6-9,11-12,17H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 282.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 114831170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).