N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine

C16H21N3S — CID 62555085

IUPACN'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESc1cncc(CNCCN(Cc2ccsc2)C2CC2)c1
InChIInChI=1S/C16H21N3S/c1-2-14(10-17-6-1)11-18-7-8-19(16-3-4-16)12-15-5-9-20-13-15/h1-2,5-6,9-10,13,16,18H,3-4,7-8,11-12H2
InChIKeyYLNSEGVAVFQCMS-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.90
Rot. Bonds8

About N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine

N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (PubChem CID 62555085) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
PubChem CID62555085
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
SMILESc1cncc(CNCCN(Cc2ccsc2)C2CC2)c1
InChIInChI=1S/C16H21N3S/c1-2-14(10-17-6-1)11-18-7-8-19(16-3-4-16)12-15-5-9-20-13-15/h1-2,5-6,9-10,13,16,18H,3-4,7-8,11-12H2
InChIKeyYLNSEGVAVFQCMS-UHFFFAOYSA-N
XLogP2.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine (CID 62555085) is N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is c1cncc(CNCCN(Cc2ccsc2)C2CC2)c1.
What is the InChIKey of N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is YLNSEGVAVFQCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-14(10-17-6-1)11-18-7-8-19(16-3-4-16)12-15-5-9-20-13-15/h1-2,5-6,9-10,13,16,18H,3-4,7-8,11-12H2.
What are the key properties of N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine?
N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 287.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopropyl-N-(pyridin-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 62555085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).