N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine

C16H28N2S — CID 65286429

IUPACN-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine
SMILESCC1(C)CCCN(CCNCCc2cccs2)CC1
InChIInChI=1S/C16H28N2S/c1-16(2)7-4-11-18(12-8-16)13-10-17-9-6-15-5-3-14-19-15/h3,5,14,17H,4,6-13H2,1-2H3
InChIKeyXEVYDRCCUYSJAR-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.39
Rot. Bonds6

About N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine

N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine (PubChem CID 65286429) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine
PubChem CID65286429
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC NameN-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine
SMILESCC1(C)CCCN(CCNCCc2cccs2)CC1
InChIInChI=1S/C16H28N2S/c1-16(2)7-4-11-18(12-8-16)13-10-17-9-6-15-5-3-14-19-15/h3,5,14,17H,4,6-13H2,1-2H3
InChIKeyXEVYDRCCUYSJAR-UHFFFAOYSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-pyrrolidin-1-ylethyl)-2-thiophen-2-ylethanamine
CID 60695335
N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-2-thiophen-2-ylethanamine
CID 63217965
N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-3-ylethanamine
CID 65286725
N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethyl]-2-thiophen-2-ylethanamine
CID 62888898
N,N-dimethyl-1-[2-(2-thiophen-2-ylethylamino)ethyl]pyrrolidin-3-amine
CID 63167356
N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]-2-thiophen-2-ylethanamine
CID 66369855
N-[2-(3,4-dimethylpiperazin-1-yl)ethyl]-2-thiophen-2-ylethanamine
CID 55216427
2-(3-methoxy-3-methylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 107395657
N-[2-(2-ethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylethanamine
CID 62575431
2-(2-azaspiro[4.4]nonan-2-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 114279581
3-piperidin-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28657357
3-cyclopentyl-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 106010634

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine (CID 65286429) is N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine is CC1(C)CCCN(CCNCCc2cccs2)CC1.
What is the InChIKey of N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine?
The InChIKey is XEVYDRCCUYSJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-16(2)7-4-11-18(12-8-16)13-10-17-9-6-15-5-3-14-19-15/h3,5,14,17H,4,6-13H2,1-2H3.
What are the key properties of N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine?
N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine has a molecular weight of 280.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylazepan-1-yl)ethyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 65286429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).