3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine

C16H23NS — CID 106426463

IUPAC3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine
SMILESC#CCSCCNC(CC(C)C)c1ccccc1
InChIInChI=1S/C16H23NS/c1-4-11-18-12-10-17-16(13-14(2)3)15-8-6-5-7-9-15/h1,5-9,14,16-17H,10-13H2,2-3H3
InChIKeyPLTFGWBZGDWIKE-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.73
Rot. Bonds8

About 3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine

3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine (PubChem CID 106426463) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine
PubChem CID106426463
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine
SMILESC#CCSCCNC(CC(C)C)c1ccccc1
InChIInChI=1S/C16H23NS/c1-4-11-18-12-10-17-16(13-14(2)3)15-8-6-5-7-9-15/h1,5-9,14,16-17H,10-13H2,2-3H3
InChIKeyPLTFGWBZGDWIKE-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
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-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115668118
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine
CID 106426626
3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine
CID 60697526
1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 113348660
1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 114187320
3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine
CID 113250291
3-methyl-N-(2-methylsulfonylethyl)-1-phenylbutan-1-amine
CID 60714061
2,6-dimethyl-N-(3-methyl-1-phenylbutyl)heptan-4-amine
CID 63438592
1-[(3-methyl-1-phenylbutyl)amino]propan-2-ol
CID 43499366
3-methyl-N-(3-methyl-1-phenylbutyl)-2-propan-2-ylbutan-1-amine
CID 102904029
1-(4-propylphenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106426162
N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103902546

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine?
The IUPAC name of 3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine (CID 106426463) is 3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine.
What is the SMILES notation for 3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine?
The canonical SMILES for 3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine is C#CCSCCNC(CC(C)C)c1ccccc1.
What is the InChIKey of 3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine?
The InChIKey is PLTFGWBZGDWIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-4-11-18-12-10-17-16(13-14(2)3)15-8-6-5-7-9-15/h1,5-9,14,16-17H,10-13H2,2-3H3.
What are the key properties of 3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine?
3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 106426463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).