N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline

C17H21NS — CID 43094148

IUPACN-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC(C)c2cc(C)ccc2C)cc1
InChIInChI=1S/C17H21NS/c1-12-5-6-13(2)17(11-12)14(3)18-15-7-9-16(19-4)10-8-15/h5-11,14,18H,1-4H3
InChIKeyLQHJMPDEJYSGKZ-UHFFFAOYSA-N
MW271.43 g/mol
LogP5.20
Rot. Bonds4

About N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline

N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline (PubChem CID 43094148) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline
PubChem CID43094148
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC(C)c2cc(C)ccc2C)cc1
InChIInChI=1S/C17H21NS/c1-12-5-6-13(2)17(11-12)14(3)18-15-7-9-16(19-4)10-8-15/h5-11,14,18H,1-4H3
InChIKeyLQHJMPDEJYSGKZ-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(2,5-dimethylphenyl)ethylamino]phenol
CID 43742646
N-[1-(2,5-dimethylphenyl)ethyl]-3,5-difluoroaniline
CID 43097532
N-[1-(4-methylphenyl)ethyl]-4-methylsulfanylaniline
CID 43192256
2-[4-[1-(2,5-dimethylphenyl)ethylamino]phenyl]ethanol
CID 61237493
N-[1-(2,5-dimethylphenyl)ethyl]-2,3-dihydro-1H-inden-5-amine
CID 43109710
N-[1-(2,5-dimethylphenyl)ethyl]-2-fluoro-4-methylaniline
CID 43114183
3-[1-(2,5-dimethylphenyl)ethylamino]phenol
CID 43207007
4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline
CID 82858351
N-[1-(2,5-dimethylphenyl)ethyl]quinolin-6-amine
CID 62636644
4-chloro-N-[1-(2,4-dimethylphenyl)ethyl]aniline
CID 43097496
2,4,6-trichloro-N-[1-(2,5-dimethylphenyl)ethyl]aniline
CID 43126457
N-[1-(2,5-dimethylphenyl)ethyl]-3-(methoxymethyl)aniline
CID 43672059

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline?
The IUPAC name of N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline (CID 43094148) is N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline is CSc1ccc(NC(C)c2cc(C)ccc2C)cc1.
What is the InChIKey of N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline?
The InChIKey is LQHJMPDEJYSGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-12-5-6-13(2)17(11-12)14(3)18-15-7-9-16(19-4)10-8-15/h5-11,14,18H,1-4H3.
What are the key properties of N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline?
N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline has a molecular weight of 271.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylaniline is sourced from PubChem (CID 43094148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).