N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine

C16H23N3S — CID 62555381

IUPACN'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
SMILESCCN(CCNCCc1ccsc1)Cc1ccncc1
InChIInChI=1S/C16H23N3S/c1-2-19(13-15-3-7-17-8-4-15)11-10-18-9-5-16-6-12-20-14-16/h3-4,6-8,12,14,18H,2,5,9-11,13H2,1H3
InChIKeyMBDBEXLHTDSLDN-UHFFFAOYSA-N
MW289.45 g/mol
LogP2.80
Rot. Bonds9

About N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine

N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine (PubChem CID 62555381) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
PubChem CID62555381
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
SMILESCCN(CCNCCc1ccsc1)Cc1ccncc1
InChIInChI=1S/C16H23N3S/c1-2-19(13-15-3-7-17-8-4-15)11-10-18-9-5-16-6-12-20-14-16/h3-4,6-8,12,14,18H,2,5,9-11,13H2,1H3
InChIKeyMBDBEXLHTDSLDN-UHFFFAOYSA-N
XLogP2.80
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.80
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-butyl-N'-ethyl-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62553729
N'-ethyl-N'-(2-methoxyethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62554315
N'-(cyclopropylmethyl)-N'-ethyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 63940286
N'-ethyl-N-(3-methylbutyl)-N'-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 62554222
N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62556925
N'-butan-2-yl-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62560168
N'-ethyl-N-propyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 62430423
N'-butyl-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62575390
N-(2-thiophen-3-ylethyl)butan-1-amine
CID 60751767
N'-ethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 103102209
N',N'-dimethyl-N-(2-pyridin-4-ylethyl)ethane-1,2-diamine
CID 60649512
N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62557850

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine (CID 62555381) is N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine is CCN(CCNCCc1ccsc1)Cc1ccncc1.
What is the InChIKey of N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine?
The InChIKey is MBDBEXLHTDSLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-2-19(13-15-3-7-17-8-4-15)11-10-18-9-5-16-6-12-20-14-16/h3-4,6-8,12,14,18H,2,5,9-11,13H2,1H3.
What are the key properties of N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine?
N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine has a molecular weight of 289.45 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-(pyridin-4-ylmethyl)-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 62555381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).