3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine

C14H23NS — CID 60697526

IUPAC3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine
SMILESCSCCNC(CC(C)C)c1ccccc1
InChIInChI=1S/C14H23NS/c1-12(2)11-14(15-9-10-16-3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3
InChIKeyKWJNJTWPFALSBU-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.73
Rot. Bonds7

About 3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine

3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine (PubChem CID 60697526) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine
PubChem CID60697526
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine
SMILESCSCCNC(CC(C)C)c1ccccc1
InChIInChI=1S/C14H23NS/c1-12(2)11-14(15-9-10-16-3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3
InChIKeyKWJNJTWPFALSBU-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine
CID 106426463
N-(2-methylsulfanylethyl)-3-phenylbutan-2-amine
CID 115706156
2-methyl-N-(2-methylsulfanylethyl)-1-phenylpropan-1-amine
CID 60697107
3-methyl-N-(2-methylsulfonylethyl)-1-phenylbutan-1-amine
CID 60714061
2,6-dimethyl-N-(3-methyl-1-phenylbutyl)heptan-4-amine
CID 63438592
3-methyl-N-(3-methyl-1-phenylbutyl)-2-propan-2-ylbutan-1-amine
CID 102904029
1-[(3-methyl-1-phenylbutyl)amino]propan-2-ol
CID 43499366
2-[(3-methyl-1-phenylbutyl)amino]acetic acid
CID 43135143
3-methyl-1-phenyl-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 43096327
N'-cyclopropyl-N'-methyl-N-(3-methyl-1-phenylbutyl)ethane-1,2-diamine
CID 62977565
3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-phenylbutan-1-amine
CID 103729425
2-(2-methylsulfanylethylamino)-1,2-diphenylethanol
CID 19806393

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine?
The IUPAC name of 3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine (CID 60697526) is 3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine is CSCCNC(CC(C)C)c1ccccc1.
What is the InChIKey of 3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine?
The InChIKey is KWJNJTWPFALSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-12(2)11-14(15-9-10-16-3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3.
What are the key properties of 3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine?
3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine has a molecular weight of 237.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfanylethyl)-1-phenylbutan-1-amine is sourced from PubChem (CID 60697526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).