N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline

C18H23NS — CID 107875943

IUPACN-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline
SMILESCSc1ccccc1NCC(c1ccccc1)C(C)C
InChIInChI=1S/C18H23NS/c1-14(2)16(15-9-5-4-6-10-15)13-19-17-11-7-8-12-18(17)20-3/h4-12,14,16,19H,13H2,1-3H3
InChIKeyRGEIEEFXVQDLMS-UHFFFAOYSA-N
MW285.46 g/mol
LogP5.26
Rot. Bonds6

About N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline

N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline (PubChem CID 107875943) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline
PubChem CID107875943
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline
SMILESCSc1ccccc1NCC(c1ccccc1)C(C)C
InChIInChI=1S/C18H23NS/c1-14(2)16(15-9-5-4-6-10-15)13-19-17-11-7-8-12-18(17)20-3/h4-12,14,16,19H,13H2,1-3H3
InChIKeyRGEIEEFXVQDLMS-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107875833
3-bromo-2-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107876494
3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
CID 107644775
5-fluoro-2-methyl-N-(3-methyl-2-phenylbutyl)aniline
CID 107875814
3,5-difluoro-N-(3-methyl-2-phenylbutyl)aniline
CID 107875822
2-ethoxy-N-(3-methyl-2-phenylbutyl)pyridin-3-amine
CID 107875958
4-methyl-N-(3-methyl-2-phenylbutyl)pyridin-3-amine
CID 107876162
N-(3-methyl-2-phenylbutyl)hydroxylamine
CID 15169464
4-bromo-2,6-difluoro-N-(3-methyl-2-phenylbutyl)aniline
CID 107876218
1-(3-fluorophenyl)-2-(2-methylsulfanylanilino)ethanol
CID 107644735
2-fluoro-4-[(3-methyl-2-phenylbutyl)amino]phenol
CID 107876208
1-(4-chlorophenyl)-2-(2-methylsulfanylanilino)ethanol
CID 107644582

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline?
The IUPAC name of N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline (CID 107875943) is N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline.
What is the SMILES notation for N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline?
The canonical SMILES for N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline is CSc1ccccc1NCC(c1ccccc1)C(C)C.
What is the InChIKey of N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline?
The InChIKey is RGEIEEFXVQDLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-14(2)16(15-9-5-4-6-10-15)13-19-17-11-7-8-12-18(17)20-3/h4-12,14,16,19H,13H2,1-3H3.
What are the key properties of N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline?
N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline has a molecular weight of 285.46 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-phenylbutyl)-2-methylsulfanylaniline is sourced from PubChem (CID 107875943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).