1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine

C17H28N2S — CID 107455826

IUPAC1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccccc1N1CCSC(C)(C)CC1
InChIInChI=1S/C17H28N2S/c1-5-18-14(2)15-8-6-7-9-16(15)19-11-10-17(3,4)20-13-12-19/h6-9,14,18H,5,10-13H2,1-4H3
InChIKeyVLYAGMGPKVRKKF-UHFFFAOYSA-N
MW292.49 g/mol
LogP4.08
Rot. Bonds4

About 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine

1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine (PubChem CID 107455826) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
PubChem CID107455826
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccccc1N1CCSC(C)(C)CC1
InChIInChI=1S/C17H28N2S/c1-5-18-14(2)15-8-6-7-9-16(15)19-11-10-17(3,4)20-13-12-19/h6-9,14,18H,5,10-13H2,1-4H3
InChIKeyVLYAGMGPKVRKKF-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine (CID 107455826) is 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine is CCNC(C)c1ccccc1N1CCSC(C)(C)CC1.
What is the InChIKey of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine?
The InChIKey is VLYAGMGPKVRKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-5-18-14(2)15-8-6-7-9-16(15)19-11-10-17(3,4)20-13-12-19/h6-9,14,18H,5,10-13H2,1-4H3.
What are the key properties of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine?
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine has a molecular weight of 292.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 107455826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).