N-(2-butan-2-ylsulfanylethyl)-2-methylaniline

C13H21NS — CID 62577344

IUPACN-(2-butan-2-ylsulfanylethyl)-2-methylaniline
SMILESCCC(C)SCCNc1ccccc1C
InChIInChI=1S/C13H21NS/c1-4-12(3)15-10-9-14-13-8-6-5-7-11(13)2/h5-8,12,14H,4,9-10H2,1-3H3
InChIKeyIJFSUNFXJWZOAK-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.94
Rot. Bonds6

About N-(2-butan-2-ylsulfanylethyl)-2-methylaniline

N-(2-butan-2-ylsulfanylethyl)-2-methylaniline (PubChem CID 62577344) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is N-(2-butan-2-ylsulfanylethyl)-2-methylaniline.

Molecular Properties

Compound NameN-(2-butan-2-ylsulfanylethyl)-2-methylaniline
PubChem CID62577344
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC NameN-(2-butan-2-ylsulfanylethyl)-2-methylaniline
SMILESCCC(C)SCCNc1ccccc1C
InChIInChI=1S/C13H21NS/c1-4-12(3)15-10-9-14-13-8-6-5-7-11(13)2/h5-8,12,14H,4,9-10H2,1-3H3
InChIKeyIJFSUNFXJWZOAK-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.94
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

N-[2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
CID 65137269
N-(3-bromobutyl)-2-methylaniline
CID 90819159
4-(2-methylanilino)butan-2-ol
CID 112693026
2-methyl-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194770
N-(2-ethylbutyl)-2-methylaniline
CID 29290197
2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
CID 107782529
N-[2-(2-methoxyethylsulfanyl)ethyl]-2-methylaniline
CID 62576577
N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline
CID 63517764
N-[2-(4-fluorophenyl)sulfanylethyl]-2-methylaniline
CID 55024156
CID 175798397
CID 175798397
N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-methylaniline
CID 62577630
1-N-(2-methylphenyl)butane-1,2-diamine
CID 19374458

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylsulfanylethyl)-2-methylaniline?
The IUPAC name of N-(2-butan-2-ylsulfanylethyl)-2-methylaniline (CID 62577344) is N-(2-butan-2-ylsulfanylethyl)-2-methylaniline.
What is the SMILES notation for N-(2-butan-2-ylsulfanylethyl)-2-methylaniline?
The canonical SMILES for N-(2-butan-2-ylsulfanylethyl)-2-methylaniline is CCC(C)SCCNc1ccccc1C.
What is the InChIKey of N-(2-butan-2-ylsulfanylethyl)-2-methylaniline?
The InChIKey is IJFSUNFXJWZOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-12(3)15-10-9-14-13-8-6-5-7-11(13)2/h5-8,12,14H,4,9-10H2,1-3H3.
What are the key properties of N-(2-butan-2-ylsulfanylethyl)-2-methylaniline?
N-(2-butan-2-ylsulfanylethyl)-2-methylaniline has a molecular weight of 223.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylsulfanylethyl)-2-methylaniline is sourced from PubChem (CID 62577344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).