2-(3-methylbutylsulfanyl)-1-phenylethanamine

C13H21NS — CID 107754777

IUPAC2-(3-methylbutylsulfanyl)-1-phenylethanamine
SMILESCC(C)CCSCC(N)c1ccccc1
InChIInChI=1S/C13H21NS/c1-11(2)8-9-15-10-13(14)12-6-4-3-5-7-12/h3-7,11,13H,8-10,14H2,1-2H3
InChIKeyKOFPNQOWNRDTAM-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.47
Rot. Bonds6

About 2-(3-methylbutylsulfanyl)-1-phenylethanamine

2-(3-methylbutylsulfanyl)-1-phenylethanamine (PubChem CID 107754777) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-1-phenylethanamine.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-1-phenylethanamine
PubChem CID107754777
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name2-(3-methylbutylsulfanyl)-1-phenylethanamine
SMILESCC(C)CCSCC(N)c1ccccc1
InChIInChI=1S/C13H21NS/c1-11(2)8-9-15-10-13(14)12-6-4-3-5-7-12/h3-7,11,13H,8-10,14H2,1-2H3
InChIKeyKOFPNQOWNRDTAM-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.47
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

2-butylsulfanyl-1-phenylethanamine
CID 63771735
(1S)-4-methyl-1-phenylpentan-1-amine
CID 28780030
2-(2-methylpropylsulfanyl)-1-(4-phenylphenyl)ethanamine
CID 64609674
(1R)-2-(3-methylbut-2-enylsulfanyl)-1-phenylethanamine
CID 102279493
2-butylsulfanyl-1-(4-phenylphenyl)ethanamine
CID 64611302
(1R)-3-methyl-1-phenylbutan-1-amine
CID 2496575
4-(2-phenylsulfanylethylsulfanyl)butan-2-amine
CID 79222065
1-(4-fluorophenyl)-2-propylsulfanylethanamine
CID 65128851
2-[2-amino-2-[4-(2-methylpropyl)phenyl]ethyl]sulfanylethanol
CID 64614387
1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750875
2-butylsulfanyl-1-(4-propan-2-ylphenyl)ethanamine
CID 64611096
N',N'-bis(2-methylpropyl)-1-phenylbutane-1,4-diamine
CID 63321844

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-1-phenylethanamine?
The IUPAC name of 2-(3-methylbutylsulfanyl)-1-phenylethanamine (CID 107754777) is 2-(3-methylbutylsulfanyl)-1-phenylethanamine.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-1-phenylethanamine?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-1-phenylethanamine is CC(C)CCSCC(N)c1ccccc1.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-1-phenylethanamine?
The InChIKey is KOFPNQOWNRDTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-11(2)8-9-15-10-13(14)12-6-4-3-5-7-12/h3-7,11,13H,8-10,14H2,1-2H3.
What are the key properties of 2-(3-methylbutylsulfanyl)-1-phenylethanamine?
2-(3-methylbutylsulfanyl)-1-phenylethanamine has a molecular weight of 223.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-1-phenylethanamine is sourced from PubChem (CID 107754777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).