N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine

C15H24N2S — CID 61419346

IUPACN-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine
SMILESCCNC(C)c1ccccc1N1CCCSCC1
InChIInChI=1S/C15H24N2S/c1-3-16-13(2)14-7-4-5-8-15(14)17-9-6-11-18-12-10-17/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3
InChIKeyZRSPAUMMFIXGHG-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.30
Rot. Bonds4

About N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine

N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine (PubChem CID 61419346) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine
PubChem CID61419346
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC NameN-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine
SMILESCCNC(C)c1ccccc1N1CCCSCC1
InChIInChI=1S/C15H24N2S/c1-3-16-13(2)14-7-4-5-8-15(14)17-9-6-11-18-12-10-17/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3
InChIKeyZRSPAUMMFIXGHG-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
CID 82971896
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
CID 107455826
N-[1-[2-(azepan-1-yl)phenyl]ethyl]propan-1-amine
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N-[1-(2-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 43284321
1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-N-ethylethanamine
CID 61441210
(1R)-1-(2-thiomorpholin-4-ylphenyl)ethanol
CID 78939439
1-[2-(2-azaspiro[3.6]decan-2-yl)phenyl]-N-ethylethanamine
CID 79677107
1-[2-(azepan-1-yl)phenyl]-N-ethylpropan-1-amine
CID 112677754
N,N-diethyl-1-[2-[1-(ethylamino)ethyl]phenyl]pyrrolidin-3-amine
CID 63170650
N-ethyl-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)ethanamine
CID 43283921
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CID 65295461

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine (CID 61419346) is N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine is CCNC(C)c1ccccc1N1CCCSCC1.
What is the InChIKey of N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine?
The InChIKey is ZRSPAUMMFIXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-3-16-13(2)14-7-4-5-8-15(14)17-9-6-11-18-12-10-17/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3.
What are the key properties of N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine?
N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine has a molecular weight of 264.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-(1,4-thiazepan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 61419346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).