N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline

C19H25NS — CID 43107208

IUPACN-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NC(C)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H25NS/c1-14(20-17-7-6-8-18(13-17)21-5)15-9-11-16(12-10-15)19(2,3)4/h6-14,20H,1-5H3
InChIKeyLWKPKIGXVHQRFW-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.88
Rot. Bonds4

About N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline

N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline (PubChem CID 43107208) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline
PubChem CID43107208
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NC(C)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H25NS/c1-14(20-17-7-6-8-18(13-17)21-5)15-9-11-16(12-10-15)19(2,3)4/h6-14,20H,1-5H3
InChIKeyLWKPKIGXVHQRFW-UHFFFAOYSA-N
XLogP5.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43297261
N-[1-(2,6-difluorophenyl)ethyl]-3-methylsulfanylaniline
CID 43191040
2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol
CID 107710302
N-[1-(4-tert-butylphenyl)ethyl]-3,5-difluoroaniline
CID 43100376
N-[1-(furan-2-yl)ethyl]-3-methylsulfanylaniline
CID 43191048
N-[1-(4-tert-butylphenyl)ethyl]-4-fluoro-3-methylaniline
CID 63476341
N-butan-2-yl-3-methylsulfanylaniline
CID 43191081
3-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43178604
N-(1-methoxypropan-2-yl)-3-methylsulfanylaniline
CID 62534680
3-methylsulfanyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43757342
3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline
CID 107582349
2-[3-[1-(4-methylsulfanylphenyl)ethylamino]phenoxy]acetonitrile
CID 43721178

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline (CID 43107208) is N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline is CSc1cccc(NC(C)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline?
The InChIKey is LWKPKIGXVHQRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-14(20-17-7-6-8-18(13-17)21-5)15-9-11-16(12-10-15)19(2,3)4/h6-14,20H,1-5H3.
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline?
N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline has a molecular weight of 299.48 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-3-methylsulfanylaniline is sourced from PubChem (CID 43107208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).