N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine

C13H22N2S — CID 115895011

IUPACN-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine
SMILESC=CCCC(CC)NCCc1cnc(C)s1
InChIInChI=1S/C13H22N2S/c1-4-6-7-12(5-2)14-9-8-13-10-15-11(3)16-13/h4,10,12,14H,1,5-9H2,2-3H3
InChIKeySUHIRFLPAHJZGH-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.33
Rot. Bonds8

About N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine

N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine (PubChem CID 115895011) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine.

Molecular Properties

Compound NameN-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine
PubChem CID115895011
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC NameN-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine
SMILESC=CCCC(CC)NCCc1cnc(C)s1
InChIInChI=1S/C13H22N2S/c1-4-6-7-12(5-2)14-9-8-13-10-15-11(3)16-13/h4,10,12,14H,1,5-9H2,2-3H3
InChIKeySUHIRFLPAHJZGH-UHFFFAOYSA-N
XLogP3.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine?
The IUPAC name of N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine (CID 115895011) is N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine.
What is the SMILES notation for N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine?
The canonical SMILES for N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine is C=CCCC(CC)NCCc1cnc(C)s1.
What is the InChIKey of N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine?
The InChIKey is SUHIRFLPAHJZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-4-6-7-12(5-2)14-9-8-13-10-15-11(3)16-13/h4,10,12,14H,1,5-9H2,2-3H3.
What are the key properties of N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine?
N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine has a molecular weight of 238.40 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]hept-6-en-3-amine is sourced from PubChem (CID 115895011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).