4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine

C13H21NS — CID 115668102

IUPAC4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
SMILESCSCCCCNC(C)c1ccccc1
InChIInChI=1S/C13H21NS/c1-12(13-8-4-3-5-9-13)14-10-6-7-11-15-2/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3
InChIKeyMTDIPJVZOMZBHP-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.48
Rot. Bonds7

About 4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine

4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine (PubChem CID 115668102) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
PubChem CID115668102
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
SMILESCSCCCCNC(C)c1ccccc1
InChIInChI=1S/C13H21NS/c1-12(13-8-4-3-5-9-13)14-10-6-7-11-15-2/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3
InChIKeyMTDIPJVZOMZBHP-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.48
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

N,N'-bis[(1R)-1-phenylethyl]heptane-1,7-diamine
CID 101387383
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
CID 103088256
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
CID 104926336
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 81370452
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
CID 104537272
N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide
CID 115677168
5-methylsulfanyl-N-[phenyl(pyridin-2-yl)methyl]pentan-1-amine
CID 104926413

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine?
The IUPAC name of 4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine (CID 115668102) is 4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine is CSCCCCNC(C)c1ccccc1.
What is the InChIKey of 4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine?
The InChIKey is MTDIPJVZOMZBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-12(13-8-4-3-5-9-13)14-10-6-7-11-15-2/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine?
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine has a molecular weight of 223.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine is sourced from PubChem (CID 115668102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).