3-ethyl-N-(4-methylsulfanylbutyl)aniline

C13H21NS — CID 103087215

IUPAC3-ethyl-N-(4-methylsulfanylbutyl)aniline
SMILESCCc1cccc(NCCCCSC)c1
InChIInChI=1S/C13H21NS/c1-3-12-7-6-8-13(11-12)14-9-4-5-10-15-2/h6-8,11,14H,3-5,9-10H2,1-2H3
InChIKeyBNSFCEAVMKTMNN-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.80
Rot. Bonds7

About 3-ethyl-N-(4-methylsulfanylbutyl)aniline

3-ethyl-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103087215) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 3-ethyl-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name3-ethyl-N-(4-methylsulfanylbutyl)aniline
PubChem CID103087215
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name3-ethyl-N-(4-methylsulfanylbutyl)aniline
SMILESCCc1cccc(NCCCCSC)c1
InChIInChI=1S/C13H21NS/c1-3-12-7-6-8-13(11-12)14-9-4-5-10-15-2/h6-8,11,14H,3-5,9-10H2,1-2H3
InChIKeyBNSFCEAVMKTMNN-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
3-ethyl-N-(4-phenylbutyl)aniline
CID 114333153
CID 58064173
CID 58064173
3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
CID 103087523
N,N-diethyl-3-(4-methylsulfanylbutylamino)benzamide
CID 103087235
N-(5-methylsulfanylpentyl)naphthalen-2-amine
CID 114127751
4-(3-ethylanilino)-2-methylbutan-2-ol
CID 79360431
N-(2-butoxyethyl)-3-ethylaniline
CID 61483073
N'-(3-ethylphenyl)methanediamine
CID 89312870
(3-ethylanilino) thiohypofluorite
CID 175524944
3-chloro-N-(2-methylsulfanylethyl)aniline
CID 62581736
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 3-ethyl-N-(4-methylsulfanylbutyl)aniline (CID 103087215) is 3-ethyl-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 3-ethyl-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 3-ethyl-N-(4-methylsulfanylbutyl)aniline is CCc1cccc(NCCCCSC)c1.
What is the InChIKey of 3-ethyl-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is BNSFCEAVMKTMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-3-12-7-6-8-13(11-12)14-9-4-5-10-15-2/h6-8,11,14H,3-5,9-10H2,1-2H3.
What are the key properties of 3-ethyl-N-(4-methylsulfanylbutyl)aniline?
3-ethyl-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 223.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103087215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).