2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline

C22H39NS — CID 58980352

IUPAC2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline
SMILESCCCCC(CC)CSc1ccc(C(C)(C)CC(C)(C)C)cc1N
InChIInChI=1S/C22H39NS/c1-8-10-11-17(9-2)15-24-20-13-12-18(14-19(20)23)22(6,7)16-21(3,4)5/h12-14,17H,8-11,15-16,23H2,1-7H3
InChIKeyVNDGIRHADNMURD-UHFFFAOYSA-N
MW349.63 g/mol
LogP7.29
Rot. Bonds9

About 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline

2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline (PubChem CID 58980352) has the molecular formula C22H39NS and a molecular weight of 349.63 g/mol. Its IUPAC name is 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline.

Molecular Properties

Compound Name2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline
PubChem CID58980352
Molecular FormulaC22H39NS
Molecular Weight349.63 g/mol
Exact Mass349.28
IUPAC Name2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline
SMILESCCCCC(CC)CSc1ccc(C(C)(C)CC(C)(C)C)cc1N
InChIInChI=1S/C22H39NS/c1-8-10-11-17(9-2)15-24-20-13-12-18(14-19(20)23)22(6,7)16-21(3,4)5/h12-14,17H,8-11,15-16,23H2,1-7H3
InChIKeyVNDGIRHADNMURD-UHFFFAOYSA-N
XLogP7.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-2-[(2R)-2-ethylhexyl]sulfanylaniline
CID 93481454
3-(bromomethyl)heptane;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-nitrobenzene;5-tert-butyl-2-(2-ethylhexylsulfanyl)aniline;4-tert-butyl-1-(2-ethylhexylsulfanyl)-2-nitrobenzene;hydrazine;nitric acid;sulfuric acid
CID 159564634
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
2-(2-ethylhexylsulfanyl)pyridin-3-amine
CID 63462980
4-(2-ethylhexylsulfanyl)phenol
CID 63428168
1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine
CID 170890591
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474
9-(2-ethylhexyl)-3-(2-methylbutan-2-yl)-6-(2-methylpentan-2-yl)carbazole
CID 134388506
1-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine;hydrochloride
CID 170890567
butan-2-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate
CID 160789453
2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine
CID 63464270
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline?
The IUPAC name of 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline (CID 58980352) is 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline.
What is the SMILES notation for 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline?
The canonical SMILES for 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline is CCCCC(CC)CSc1ccc(C(C)(C)CC(C)(C)C)cc1N.
What is the InChIKey of 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline?
The InChIKey is VNDGIRHADNMURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NS/c1-8-10-11-17(9-2)15-24-20-13-12-18(14-19(20)23)22(6,7)16-21(3,4)5/h12-14,17H,8-11,15-16,23H2,1-7H3.
What are the key properties of 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline?
2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline has a molecular weight of 349.63 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexylsulfanyl)-5-(2,4,4-trimethylpentan-2-yl)aniline is sourced from PubChem (CID 58980352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).