N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine

C16H29N3S — CID 79312516

IUPACN'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
SMILESCCN1CCCC1CN(C)CCNCCc1cccs1
InChIInChI=1S/C16H29N3S/c1-3-19-11-4-6-15(19)14-18(2)12-10-17-9-8-16-7-5-13-20-16/h5,7,13,15,17H,3-4,6,8-12,14H2,1-2H3
InChIKeyYWTJGSDRPJGLLQ-UHFFFAOYSA-N
MW295.50 g/mol
LogP2.30
Rot. Bonds9

About N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine

N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine (PubChem CID 79312516) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
PubChem CID79312516
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC NameN'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
SMILESCCN1CCCC1CN(C)CCNCCc1cccs1
InChIInChI=1S/C16H29N3S/c1-3-19-11-4-6-15(19)14-18(2)12-10-17-9-8-16-7-5-13-20-16/h5,7,13,15,17H,3-4,6,8-12,14H2,1-2H3
InChIKeyYWTJGSDRPJGLLQ-UHFFFAOYSA-N
XLogP2.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-ethylpiperidin-1-yl)ethyl]-2-thiophen-2-ylethanamine
CID 62575431
1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 3157138
2-[[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038754
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 79313456
N'-butyl-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62575943
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-(3-methoxypropyl)-N'-methylethane-1,2-diamine
CID 79312374
N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethyl]-2-thiophen-2-ylethanamine
CID 62888898
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-phenylpropane-1,3-diamine
CID 79313102
N-tert-butyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 79314054
1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid
CID 17053126
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-propylhexane-1,6-diamine
CID 79313161
2-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]ethyl]aniline
CID 79303181

Frequently Asked Questions

What is the IUPAC name of N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine?
The IUPAC name of N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine (CID 79312516) is N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine is CCN1CCCC1CN(C)CCNCCc1cccs1.
What is the InChIKey of N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine?
The InChIKey is YWTJGSDRPJGLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-3-19-11-4-6-15(19)14-18(2)12-10-17-9-8-16-7-5-13-20-16/h5,7,13,15,17H,3-4,6,8-12,14H2,1-2H3.
What are the key properties of N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine?
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine has a molecular weight of 295.50 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 79312516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).