3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline

C14H23NOS — CID 54864413

IUPAC3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1cccc(OCC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-12(2)11-16-14-7-4-6-13(10-14)15-8-5-9-17-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyKWHMWCQUPDJYSF-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.89
Rot. Bonds8

About 3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline

3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline (PubChem CID 54864413) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline
PubChem CID54864413
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1cccc(OCC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-12(2)11-16-14-7-4-6-13(10-14)15-8-5-9-17-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3
InChIKeyKWHMWCQUPDJYSF-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.89
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

N-butyl-3-(2-methylpropoxy)aniline
CID 54800101
N-(2-methoxyethyl)-3-(2-methylpropoxy)aniline
CID 83961358
4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
CID 103087818
3-(difluoromethoxy)-N-(4-methylsulfanylbutyl)aniline
CID 103087523
N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808411
N-methyl-2-[3-(4-methylsulfanylbutylamino)phenoxy]acetamide
CID 103087507
[3-(2-methylpropoxy)phenyl]hydrazine
CID 55281229
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 63449936
N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54810109
N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 54800055
N'-[3-(2-methylpropoxy)phenyl]-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54808556

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline (CID 54864413) is 3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1cccc(OCC(C)C)c1.
What is the InChIKey of 3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is KWHMWCQUPDJYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12(2)11-16-14-7-4-6-13(10-14)15-8-5-9-17-3/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3.
What are the key properties of 3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline?
3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 253.41 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 54864413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).