1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine

C15H25NS — CID 114333568

IUPAC1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine
SMILESCCC(CSC)NCCCCc1ccccc1
InChIInChI=1S/C15H25NS/c1-3-15(13-17-2)16-12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10,15-16H,3,7-8,11-13H2,1-2H3
InChIKeyPFQSZTMAZNKKJY-UHFFFAOYSA-N
MW251.44 g/mol
LogP3.74
Rot. Bonds9

About 1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine

1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine (PubChem CID 114333568) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine.

Molecular Properties

Compound Name1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine
PubChem CID114333568
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine
SMILESCCC(CSC)NCCCCc1ccccc1
InChIInChI=1S/C15H25NS/c1-3-15(13-17-2)16-12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10,15-16H,3,7-8,11-13H2,1-2H3
InChIKeyPFQSZTMAZNKKJY-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 53.74
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

1-methylsulfanyl-5-phenyl-N-propylpentan-2-amine
CID 62693417
(2R)-2-(3-phenylpropylamino)butan-1-ol
CID 28724554
2-methyl-N-(4-phenylbutyl)pentan-3-amine
CID 114333255
N-(1-ethylsulfanylpropan-2-yl)-4-phenylbutan-1-amine
CID 114333571
N'-(6-phenylhexan-3-yl)ethane-1,2-diamine
CID 71061994
2-chloro-N-(4-phenylbutyl)butan-1-amine
CID 114334752
2-(2-phenylethylamino)butan-1-ol
CID 17157372
N-(4-phenylbutyl)hexan-2-amine
CID 114333315
2-methyl-N-(4-phenylbutyl)butan-1-amine
CID 115887248
3-phenyl-N-propan-2-ylpropan-1-amine
CID 11412689
4-chloro-1-methoxy-N-(4-phenylbutyl)butan-2-amine
CID 114150757
N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900016

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine?
The IUPAC name of 1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine (CID 114333568) is 1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine.
What is the SMILES notation for 1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine?
The canonical SMILES for 1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine is CCC(CSC)NCCCCc1ccccc1.
What is the InChIKey of 1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine?
The InChIKey is PFQSZTMAZNKKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-3-15(13-17-2)16-12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10,15-16H,3,7-8,11-13H2,1-2H3.
What are the key properties of 1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine?
1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine has a molecular weight of 251.44 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-N-(4-phenylbutyl)butan-2-amine is sourced from PubChem (CID 114333568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).