N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine

C14H22N2S — CID 114190580

IUPACN-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine
SMILESCCNC(CC#CC(C)(C)C)c1cnc(C)s1
InChIInChI=1S/C14H22N2S/c1-6-15-12(8-7-9-14(3,4)5)13-10-16-11(2)17-13/h10,12,15H,6,8H2,1-5H3
InChIKeyFLSHQOACRLANFN-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.54
Rot. Bonds4

About N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine

N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine (PubChem CID 114190580) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine
PubChem CID114190580
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC NameN-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine
SMILESCCNC(CC#CC(C)(C)C)c1cnc(C)s1
InChIInChI=1S/C14H22N2S/c1-6-15-12(8-7-9-14(3,4)5)13-10-16-11(2)17-13/h10,12,15H,6,8H2,1-5H3
InChIKeyFLSHQOACRLANFN-UHFFFAOYSA-N
XLogP3.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine?
The IUPAC name of N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine (CID 114190580) is N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine.
What is the SMILES notation for N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine?
The canonical SMILES for N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine is CCNC(CC#CC(C)(C)C)c1cnc(C)s1.
What is the InChIKey of N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine?
The InChIKey is FLSHQOACRLANFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-6-15-12(8-7-9-14(3,4)5)13-10-16-11(2)17-13/h10,12,15H,6,8H2,1-5H3.
What are the key properties of N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine?
N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine has a molecular weight of 250.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,5-dimethyl-1-(2-methyl-1,3-thiazol-5-yl)hex-3-yn-1-amine is sourced from PubChem (CID 114190580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).