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

C15H23FN2S — CID 62644041

IUPAC1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCNC(CCN1CCCSCC1)c1ccc(F)cc1
InChIInChI=1S/C15H23FN2S/c1-17-15(13-3-5-14(16)6-4-13)7-9-18-8-2-11-19-12-10-18/h3-6,15,17H,2,7-12H2,1H3
InChIKeyHEDCSKXNDQUBCL-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.92
Rot. Bonds5

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

1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 62644041) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID62644041
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine
SMILESCNC(CCN1CCCSCC1)c1ccc(F)cc1
InChIInChI=1S/C15H23FN2S/c1-17-15(13-3-5-14(16)6-4-13)7-9-18-8-2-11-19-12-10-18/h3-6,15,17H,2,7-12H2,1H3
InChIKeyHEDCSKXNDQUBCL-UHFFFAOYSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-N-methylpropan-1-amine
CID 62645471
1-(4-fluorophenyl)-N-methyl-3-(1-oxo-1,4-thiazinan-4-yl)propan-1-amine
CID 62644344
3-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)-N-methylpropan-1-amine
CID 62643870
1-[3-(4-fluorophenyl)-3-(methylamino)propyl]-4-methylpiperidin-4-ol
CID 81115500
1-[3-(4-fluorophenyl)-3-(methylamino)propyl]pyrrolidine-3,4-diol
CID 106674209
N-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 62617685
N-ethyl-1-phenyl-3-(1,4-thiazepan-4-yl)propan-1-amine
CID 62612136
1-(4-fluorophenyl)-N-methyl-3-(3-methylpyrrolidin-1-yl)propan-1-amine
CID 62645375
1-(4-chlorophenyl)-N-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 2757853
N-methyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-amine;hydrochloride
CID 53487306
1-(4-fluorophenyl)-N-methyl-3-(3,3,4-trimethylpiperazin-1-yl)propan-1-amine
CID 63619738
[1-[3-(4-fluorophenyl)-3-(methylamino)propyl]pyrrolidin-3-yl]methanol
CID 112628961

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine (CID 62644041) is 1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine is CNC(CCN1CCCSCC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is HEDCSKXNDQUBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-17-15(13-3-5-14(16)6-4-13)7-9-18-8-2-11-19-12-10-18/h3-6,15,17H,2,7-12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine?
1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 282.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methyl-3-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 62644041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).