N-(3-methylsulfanylpropyl)-4-pentylaniline

C15H25NS — CID 29286624

IUPACN-(3-methylsulfanylpropyl)-4-pentylaniline
SMILESCCCCCc1ccc(NCCCSC)cc1
InChIInChI=1S/C15H25NS/c1-3-4-5-7-14-8-10-15(11-9-14)16-12-6-13-17-2/h8-11,16H,3-7,12-13H2,1-2H3
InChIKeyPHJYWLPJSQHKBE-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.58
Rot. Bonds9

About N-(3-methylsulfanylpropyl)-4-pentylaniline

N-(3-methylsulfanylpropyl)-4-pentylaniline (PubChem CID 29286624) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-4-pentylaniline.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-4-pentylaniline
PubChem CID29286624
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC NameN-(3-methylsulfanylpropyl)-4-pentylaniline
SMILESCCCCCc1ccc(NCCCSC)cc1
InChIInChI=1S/C15H25NS/c1-3-4-5-7-14-8-10-15(11-9-14)16-12-6-13-17-2/h8-11,16H,3-7,12-13H2,1-2H3
InChIKeyPHJYWLPJSQHKBE-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
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-(3,3-dimethylbutyl)-4-pentylaniline
CID 63421581
4-pentyl-N-(2-phenylethyl)aniline
CID 29284918
N-ethyl-4-nonylaniline
CID 154108619
4-(2-chloroethyl)-N-pentylaniline
CID 65023933
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
N-(2,2-dimethylpropyl)-4-pentylaniline
CID 63421535
4-N,4-N-diethyl-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 43680115
5-(4-butylanilino)pentan-1-ol
CID 62228069
[4-(3-methylsulfanylpropylamino)phenyl]methanesulfonamide
CID 43745155
methyl 4-(4-hexylanilino)butanoate
CID 142177665
N-methyl-4-nonadecylaniline
CID 175903606
4-hexadecyl-N-methylaniline
CID 22361119

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-4-pentylaniline?
The IUPAC name of N-(3-methylsulfanylpropyl)-4-pentylaniline (CID 29286624) is N-(3-methylsulfanylpropyl)-4-pentylaniline.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-4-pentylaniline?
The canonical SMILES for N-(3-methylsulfanylpropyl)-4-pentylaniline is CCCCCc1ccc(NCCCSC)cc1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-4-pentylaniline?
The InChIKey is PHJYWLPJSQHKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-3-4-5-7-14-8-10-15(11-9-14)16-12-6-13-17-2/h8-11,16H,3-7,12-13H2,1-2H3.
What are the key properties of N-(3-methylsulfanylpropyl)-4-pentylaniline?
N-(3-methylsulfanylpropyl)-4-pentylaniline has a molecular weight of 251.44 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-4-pentylaniline is sourced from PubChem (CID 29286624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).