N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine

C14H19NS — CID 115859311

IUPACN-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine
SMILESC#CCCC(NCC)c1ccccc1SC
InChIInChI=1S/C14H19NS/c1-4-6-10-13(15-5-2)12-9-7-8-11-14(12)16-3/h1,7-9,11,13,15H,5-6,10H2,2-3H3
InChIKeyOEKHCDDNVAWKAA-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.47
Rot. Bonds6

About N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine

N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine (PubChem CID 115859311) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine
PubChem CID115859311
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC NameN-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine
SMILESC#CCCC(NCC)c1ccccc1SC
InChIInChI=1S/C14H19NS/c1-4-6-10-13(15-5-2)12-9-7-8-11-14(12)16-3/h1,7-9,11,13,15H,5-6,10H2,2-3H3
InChIKeyOEKHCDDNVAWKAA-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine
CID 105054904
1-(2-bromo-3-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 115859654
N-ethyl-4-methyl-1-(2-methylsulfanylphenyl)pent-4-en-1-amine
CID 105039440
N-ethyl-1-(2-iodophenyl)hex-5-yn-1-amine
CID 105033956
2-(2,6-dichlorophenyl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine
CID 115830311
1-(5-bromo-2-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 114894905
1-(2-chlorophenyl)-N-propylpent-4-yn-1-amine
CID 63655900
N-ethyl-2-(4-fluoro-2-methylphenyl)-1-(2-methylsulfanylphenyl)ethanamine
CID 105051078
N-methyl-1-(2-methylsulfanylphenyl)hex-4-yn-1-amine
CID 105037585
1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine
CID 115859283
2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethyl-1-(2-methylsulfanylphenyl)ethanamine
CID 105019741
N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine
CID 115859372

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine?
The IUPAC name of N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine (CID 115859311) is N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine?
The canonical SMILES for N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine is C#CCCC(NCC)c1ccccc1SC.
What is the InChIKey of N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine?
The InChIKey is OEKHCDDNVAWKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-4-6-10-13(15-5-2)12-9-7-8-11-14(12)16-3/h1,7-9,11,13,15H,5-6,10H2,2-3H3.
What are the key properties of N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine?
N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine has a molecular weight of 233.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-methylsulfanylphenyl)pent-4-yn-1-amine is sourced from PubChem (CID 115859311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).