1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine

C16H23NS — CID 114187320

IUPAC1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
SMILESC#CCSCCNC(CC)c1ccc(CC)cc1
InChIInChI=1S/C16H23NS/c1-4-12-18-13-11-17-16(6-3)15-9-7-14(5-2)8-10-15/h1,7-10,16-17H,5-6,11-13H2,2-3H3
InChIKeyYOQSJHWDEMVUHC-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.66
Rot. Bonds8

About 1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine

1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine (PubChem CID 114187320) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
PubChem CID114187320
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
SMILESC#CCSCCNC(CC)c1ccc(CC)cc1
InChIInChI=1S/C16H23NS/c1-4-12-18-13-11-17-16(6-3)15-9-7-14(5-2)8-10-15/h1,7-10,16-17H,5-6,11-13H2,2-3H3
InChIKeyYOQSJHWDEMVUHC-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.66
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'}

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Related Compounds

1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 113348660
1-(4-propylphenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106426162
3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine
CID 106426463
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine
CID 106426626
N-(2-prop-2-ynylsulfanylethyl)pentan-3-amine
CID 103902575
1-(4-ethylphenyl)-N-(2-methylsulfonylethyl)propan-1-amine
CID 54932076
3-[1-(4-ethylphenyl)propylamino]propanoic acid
CID 43310130
N-[1-(4-ethylphenyl)propyl]-3-methylsulfinylbutan-1-amine
CID 115894514
N',N'-diethyl-N-[1-(4-ethylphenyl)propyl]propane-1,3-diamine
CID 43309958
N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
CID 106428583
1-(4-ethylphenyl)-N-(1-ethylsulfanylpropan-2-yl)propan-1-amine
CID 113499014
1-(1,3-benzodioxol-5-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 113348671

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine?
The IUPAC name of 1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine (CID 114187320) is 1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine.
What is the SMILES notation for 1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine?
The canonical SMILES for 1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine is C#CCSCCNC(CC)c1ccc(CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine?
The InChIKey is YOQSJHWDEMVUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-4-12-18-13-11-17-16(6-3)15-9-7-14(5-2)8-10-15/h1,7-10,16-17H,5-6,11-13H2,2-3H3.
What are the key properties of 1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine?
1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 114187320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).