3-methyl-4-(4-methylpentylsulfanyl)aniline

C13H21NS — CID 83158770

IUPAC3-methyl-4-(4-methylpentylsulfanyl)aniline
SMILESCc1cc(N)ccc1SCCCC(C)C
InChIInChI=1S/C13H21NS/c1-10(2)5-4-8-15-13-7-6-12(14)9-11(13)3/h6-7,9-10H,4-5,8,14H2,1-3H3
InChIKeyPPHNWYRYELTBII-UHFFFAOYSA-N
MW223.39 g/mol
LogP4.11
Rot. Bonds5

About 3-methyl-4-(4-methylpentylsulfanyl)aniline

3-methyl-4-(4-methylpentylsulfanyl)aniline (PubChem CID 83158770) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 3-methyl-4-(4-methylpentylsulfanyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(4-methylpentylsulfanyl)aniline
PubChem CID83158770
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name3-methyl-4-(4-methylpentylsulfanyl)aniline
SMILESCc1cc(N)ccc1SCCCC(C)C
InChIInChI=1S/C13H21NS/c1-10(2)5-4-8-15-13-7-6-12(14)9-11(13)3/h6-7,9-10H,4-5,8,14H2,1-3H3
InChIKeyPPHNWYRYELTBII-UHFFFAOYSA-N
XLogP4.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-methylpentylsulfanyl)aniline
CID 83159114
4-(2-butoxyethylsulfanyl)-3-methylaniline
CID 61482896
3-fluoro-4-(3-methylbutylsulfanyl)aniline
CID 43303733
3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626257
N-[2-(4-amino-2-methylphenyl)sulfanylethyl]acetamide
CID 43303052
3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 43303226
6-(2,4-dimethylphenyl)sulfanylhexan-2-amine
CID 64620510
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
3-methyl-4-(4-methylpentylsulfinyl)aniline
CID 83162539
6-(2,4-dimethylphenyl)sulfanyl-N-methylhexan-2-amine
CID 64620891
4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline
CID 60872244

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylpentylsulfanyl)aniline?
The IUPAC name of 3-methyl-4-(4-methylpentylsulfanyl)aniline (CID 83158770) is 3-methyl-4-(4-methylpentylsulfanyl)aniline.
What is the SMILES notation for 3-methyl-4-(4-methylpentylsulfanyl)aniline?
The canonical SMILES for 3-methyl-4-(4-methylpentylsulfanyl)aniline is Cc1cc(N)ccc1SCCCC(C)C.
What is the InChIKey of 3-methyl-4-(4-methylpentylsulfanyl)aniline?
The InChIKey is PPHNWYRYELTBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10(2)5-4-8-15-13-7-6-12(14)9-11(13)3/h6-7,9-10H,4-5,8,14H2,1-3H3.
What are the key properties of 3-methyl-4-(4-methylpentylsulfanyl)aniline?
3-methyl-4-(4-methylpentylsulfanyl)aniline has a molecular weight of 223.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylpentylsulfanyl)aniline is sourced from PubChem (CID 83158770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).