N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline

C14H23NOS — CID 114271274

IUPACN-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NCCSC(C)(C)C)c1
InChIInChI=1S/C14H23NOS/c1-14(2,3)17-9-8-15-13-7-5-6-12(10-13)11-16-4/h5-7,10,15H,8-9,11H2,1-4H3
InChIKeyXJTIMKCBODPLAC-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.78
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline

N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline (PubChem CID 114271274) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline
PubChem CID114271274
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline
SMILESCOCc1cccc(NCCSC(C)(C)C)c1
InChIInChI=1S/C14H23NOS/c1-14(2,3)17-9-8-15-13-7-5-6-12(10-13)11-16-4/h5-7,10,15H,8-9,11H2,1-4H3
InChIKeyXJTIMKCBODPLAC-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-N-(4,4,4-trifluorobutyl)aniline
CID 113326329
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
N-(3-ethoxypropyl)-3-(methoxymethyl)aniline
CID 65175337
3-(methoxymethyl)-N-methylaniline
CID 23080905
(2S)-1-[3-(methoxymethyl)anilino]propan-2-ol
CID 106931972
3-(methoxymethyl)-N-(naphthalen-2-ylmethyl)aniline
CID 43672062
N-(2,3-dichloroprop-2-enyl)-3-(methoxymethyl)aniline
CID 79167544
2-hydroxy-3-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 104644204
N-[(3-bromophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672072
2-[[3-(methoxymethyl)anilino]methyl]thiophen-3-amine
CID 66386529
N'-tert-butyl-N-[3-(2-methoxyethoxymethyl)phenyl]ethane-1,2-diamine
CID 107445342
2-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 114994953

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline (CID 114271274) is N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline is COCc1cccc(NCCSC(C)(C)C)c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline?
The InChIKey is XJTIMKCBODPLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-14(2,3)17-9-8-15-13-7-5-6-12(10-13)11-16-4/h5-7,10,15H,8-9,11H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline?
N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline has a molecular weight of 253.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-3-(methoxymethyl)aniline is sourced from PubChem (CID 114271274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).