2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine

C16H25FN2S — CID 107453975

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(CN)N2CCSC(C)(C)CC2)cc1F
InChIInChI=1S/C16H25FN2S/c1-12-4-5-13(10-14(12)17)15(11-18)19-7-6-16(2,3)20-9-8-19/h4-5,10,15H,6-9,11,18H2,1-3H3
InChIKeyJTQJCYIUFRYNLE-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.35
Rot. Bonds3

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine (PubChem CID 107453975) has the molecular formula C16H25FN2S and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
PubChem CID107453975
Molecular FormulaC16H25FN2S
Molecular Weight296.46 g/mol
Exact Mass296.17
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
SMILESCc1ccc(C(CN)N2CCSC(C)(C)CC2)cc1F
InChIInChI=1S/C16H25FN2S/c1-12-4-5-13(10-14(12)17)15(11-18)19-7-6-16(2,3)20-9-8-19/h4-5,10,15H,6-9,11,18H2,1-3H3
InChIKeyJTQJCYIUFRYNLE-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454319
2-(2,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454108
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 107454286
2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454238
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine
CID 107454005
2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
CID 63649121
2-(3,5-dimethylpiperidin-1-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 63645052
2-(3,5-difluorophenyl)-2-(2,2-dimethylthiomorpholin-4-yl)ethanamine
CID 106528783
2-(2-bromo-4-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454098
2-(3-chloro-4-methylphenyl)-2-(4-ethyl-4-methylpiperidin-1-yl)ethanamine
CID 106817408
2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107453920
2-(3-bromo-4-fluorophenyl)-2-(4-ethyl-4-methylpiperidin-1-yl)ethanamine
CID 63157455

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine (CID 107453975) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine is Cc1ccc(C(CN)N2CCSC(C)(C)CC2)cc1F.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine?
The InChIKey is JTQJCYIUFRYNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2S/c1-12-4-5-13(10-14(12)17)15(11-18)19-7-6-16(2,3)20-9-8-19/h4-5,10,15H,6-9,11,18H2,1-3H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine has a molecular weight of 296.46 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine is sourced from PubChem (CID 107453975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).