2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine

C15H24N2OS — CID 61419864

IUPAC2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine
SMILESCCOc1cccc(C(CN)N2CCCSCC2)c1
InChIInChI=1S/C15H24N2OS/c1-2-18-14-6-3-5-13(11-14)15(12-16)17-7-4-9-19-10-8-17/h3,5-6,11,15H,2,4,7-10,12,16H2,1H3
InChIKeyPTRSMPPGMQOSJW-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.52
Rot. Bonds5

About 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine

2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine (PubChem CID 61419864) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine
PubChem CID61419864
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine
SMILESCCOc1cccc(C(CN)N2CCCSCC2)c1
InChIInChI=1S/C15H24N2OS/c1-2-18-14-6-3-5-13(11-14)15(12-16)17-7-4-9-19-10-8-17/h3,5-6,11,15H,2,4,7-10,12,16H2,1H3
InChIKeyPTRSMPPGMQOSJW-UHFFFAOYSA-N
XLogP2.52
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-propoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 62497316
3-(3-ethoxyphenyl)-3-piperidin-1-ylpropan-1-amine
CID 112509278
1-[2-amino-1-(3-ethoxyphenyl)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166417
2-(3,4-dimethylpiperazin-1-yl)-2-(3-ethoxyphenyl)ethanamine
CID 63605407
2-(azepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine
CID 61212628
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(3-ethoxyphenyl)ethanamine
CID 64576464
2-(1,4-diazepan-1-yl)-2-(3-ethoxyphenyl)ethanol
CID 61048843
2-(4-ethylpiperazin-1-yl)-2-(3-methoxyphenyl)ethanamine
CID 16782572
1-[(1S)-1-(3-ethoxyphenyl)butyl]piperazine
CID 171277911
(2R)-2-(3-ethoxyphenyl)-2-piperazin-1-ylethanol
CID 93471023
2-(4-methyl-1,4-diazepan-1-yl)-2-(3-propan-2-yloxyphenyl)ethanamine
CID 61210753
2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 61419550

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine?
The IUPAC name of 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine (CID 61419864) is 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine?
The canonical SMILES for 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine is CCOc1cccc(C(CN)N2CCCSCC2)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine?
The InChIKey is PTRSMPPGMQOSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-2-18-14-6-3-5-13(11-14)15(12-16)17-7-4-9-19-10-8-17/h3,5-6,11,15H,2,4,7-10,12,16H2,1H3.
What are the key properties of 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine?
2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine has a molecular weight of 280.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine is sourced from PubChem (CID 61419864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).