N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine

C15H23FN2S — CID 61419095

IUPACN-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(F)ccc1N1CCCSCC1
InChIInChI=1S/C15H23FN2S/c1-12(2)17-11-13-10-14(16)4-5-15(13)18-6-3-8-19-9-7-18/h4-5,10,12,17H,3,6-9,11H2,1-2H3
InChIKeyPSJSNTFADXEKJG-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.27
Rot. Bonds4

About N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine

N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine (PubChem CID 61419095) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
PubChem CID61419095
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC NameN-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(F)ccc1N1CCCSCC1
InChIInChI=1S/C15H23FN2S/c1-12(2)17-11-13-10-14(16)4-5-15(13)18-6-3-8-19-9-7-18/h4-5,10,12,17H,3,6-9,11H2,1-2H3
InChIKeyPSJSNTFADXEKJG-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(chloromethyl)-4-fluorophenyl]-1,4-thiazepane
CID 61419199
1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-4-methylpiperidin-4-ol
CID 81103994
4-[2-(bromomethyl)-4-fluorophenyl]thiomorpholine
CID 107079726
N-[[2-(3-ethylpiperidin-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 43584751
N-[[2-(3,5-dimethylpiperidin-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 43313806
4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
CID 65366585
[1-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626558
N-[(3-methyl-4-thiomorpholin-4-ylphenyl)methyl]propan-2-amine
CID 62121009
N-[[2-(2,2-dimethylpyrrolidin-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 63217806
N-[(4-fluoro-2-thiomorpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 102920286
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 114847574
N-[[2-(azocan-1-yl)-5-chlorophenyl]methyl]propan-2-amine
CID 114847751

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine (CID 61419095) is N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine is CC(C)NCc1cc(F)ccc1N1CCCSCC1.
What is the InChIKey of N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine?
The InChIKey is PSJSNTFADXEKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-12(2)17-11-13-10-14(16)4-5-15(13)18-6-3-8-19-9-7-18/h4-5,10,12,17H,3,6-9,11H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine?
N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine has a molecular weight of 282.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 61419095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).