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

C16H25NS — CID 106425394

IUPAC3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
SMILESC=CCSCCNCC(c1ccccc1)C(C)C
InChIInChI=1S/C16H25NS/c1-4-11-18-12-10-17-13-16(14(2)3)15-8-6-5-7-9-15/h4-9,14,16-17H,1,10-13H2,2-3H3
InChIKeyPGKSMPIOHJDHHW-UHFFFAOYSA-N
MW263.45 g/mol
LogP3.93
Rot. Bonds9

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

3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine (PubChem CID 106425394) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
PubChem CID106425394
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
SMILESC=CCSCCNCC(c1ccccc1)C(C)C
InChIInChI=1S/C16H25NS/c1-4-11-18-12-10-17-13-16(14(2)3)15-8-6-5-7-9-15/h4-9,14,16-17H,1,10-13H2,2-3H3
InChIKeyPGKSMPIOHJDHHW-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-phenyl-N-prop-2-enylbutan-1-amine
CID 107875745
2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106428236
4-methyl-N-(3-methyl-2-phenylbutyl)pentan-1-amine
CID 107876045
3-methyl-N-[2-(2-methylpropoxy)ethyl]-2-phenylbutan-1-amine
CID 107876435
3-methyl-N-(2-phenoxyethyl)-2-phenylbutan-1-amine
CID 107876087
1-(4-methoxyphenyl)-2-(2-prop-2-enylsulfanylethylamino)ethanol
CID 114187570
N-[furan-2-yl(phenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 104531327
3-methyl-2-phenyl-N-(2-pyridin-4-ylethyl)butan-1-amine
CID 107876015
5,5,5-trifluoro-N-(3-methyl-2-phenylbutyl)pentan-1-amine
CID 107876331
1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115667995
N-(2-prop-2-enylsulfanylethyl)-1-thiophen-2-ylethanamine
CID 115889063
2-[(3-methyl-2-phenylbutyl)amino]ethyl carbamate
CID 107876364

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
The IUPAC name of 3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine (CID 106425394) is 3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine.
What is the SMILES notation for 3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
The canonical SMILES for 3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine is C=CCSCCNCC(c1ccccc1)C(C)C.
What is the InChIKey of 3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
The InChIKey is PGKSMPIOHJDHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-4-11-18-12-10-17-13-16(14(2)3)15-8-6-5-7-9-15/h4-9,14,16-17H,1,10-13H2,2-3H3.
What are the key properties of 3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine?
3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 106425394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).