N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine

C13H20N2S — CID 115756919

IUPACN-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1cnc(CCNCC2CC=CCC2)s1
InChIInChI=1S/C13H20N2S/c1-11-9-15-13(16-11)7-8-14-10-12-5-3-2-4-6-12/h2-3,9,12,14H,4-8,10H2,1H3
InChIKeyHXKZHCJQCGIGNJ-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.94
Rot. Bonds5

About N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine

N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 115756919) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID115756919
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1cnc(CCNCC2CC=CCC2)s1
InChIInChI=1S/C13H20N2S/c1-11-9-15-13(16-11)7-8-14-10-12-5-3-2-4-6-12/h2-3,9,12,14H,4-8,10H2,1H3
InChIKeyHXKZHCJQCGIGNJ-UHFFFAOYSA-N
XLogP2.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine (CID 115756919) is N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine is Cc1cnc(CCNCC2CC=CCC2)s1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is HXKZHCJQCGIGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-11-9-15-13(16-11)7-8-14-10-12-5-3-2-4-6-12/h2-3,9,12,14H,4-8,10H2,1H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 236.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 115756919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).