1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine

C13H17NS — CID 115668118

IUPAC1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNC(C)c1ccccc1
InChIInChI=1S/C13H17NS/c1-3-10-15-11-9-14-12(2)13-7-5-4-6-8-13/h1,4-8,12,14H,9-11H2,2H3
InChIKeyVSVOQJUHVUWAPZ-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.70
Rot. Bonds6

About 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine

1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine (PubChem CID 115668118) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
PubChem CID115668118
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNC(C)c1ccccc1
InChIInChI=1S/C13H17NS/c1-3-10-15-11-9-14-12(2)13-7-5-4-6-8-13/h1,4-8,12,14H,9-11H2,2H3
InChIKeyVSVOQJUHVUWAPZ-UHFFFAOYSA-N
XLogP2.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine
CID 106426463
1-(4-propylphenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106426162
N-(2-prop-2-ynylsulfanylethyl)-1-pyridin-2-ylethanamine
CID 115891511
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine
CID 106426626
1-(2,3-dihydro-1H-inden-5-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 103902490
N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103902546
1-(1,3-benzodioxol-5-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 113348671
2-[1-(2-prop-2-ynylsulfanylethylamino)ethyl]benzene-1,4-diol
CID 106426559
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
CID 106428583
N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
CID 101387383
1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 103902539

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The IUPAC name of 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine (CID 115668118) is 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The canonical SMILES for 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine is C#CCSCCNC(C)c1ccccc1.
What is the InChIKey of 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The InChIKey is VSVOQJUHVUWAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-3-10-15-11-9-14-12(2)13-7-5-4-6-8-13/h1,4-8,12,14H,9-11H2,2H3.
What are the key properties of 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine has a molecular weight of 219.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine is sourced from PubChem (CID 115668118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).