N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline

C22H27NOS — CID 163554515

IUPACN-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline
SMILESCNc1ccc(Oc2ccc(SC)cc2)c(CCCCC2=CC2C)c1
InChIInChI=1S/C22H27NOS/c1-16-14-17(16)6-4-5-7-18-15-19(23-2)8-13-22(18)24-20-9-11-21(25-3)12-10-20/h8-16,23H,4-7H2,1-3H3
InChIKeyFLWLNPSQLYYHNN-UHFFFAOYSA-N
MW353.53 g/mol
LogP6.53
Rot. Bonds9

About N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline

N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline (PubChem CID 163554515) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline.

Molecular Properties

Compound NameN-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline
PubChem CID163554515
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC NameN-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline
SMILESCNc1ccc(Oc2ccc(SC)cc2)c(CCCCC2=CC2C)c1
InChIInChI=1S/C22H27NOS/c1-16-14-17(16)6-4-5-7-18-15-19(23-2)8-13-22(18)24-20-9-11-21(25-3)12-10-20/h8-16,23H,4-7H2,1-3H3
InChIKeyFLWLNPSQLYYHNN-UHFFFAOYSA-N
XLogP6.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium
CID 142087968
1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 90934588
S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
CID 143019197
1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 23378657
3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline
CID 23378692
2-[3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)anilino]ethanol
CID 23378669
5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 161031207
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
CID 142087977
1-[3-chloro-4-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 81155007
3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)
CID 159544925
1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine
CID 10131454
N-methyl-6-methylsulfanylphenanthren-3-amine
CID 155283661

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline?
The IUPAC name of N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline (CID 163554515) is N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline.
What is the SMILES notation for N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline?
The canonical SMILES for N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline is CNc1ccc(Oc2ccc(SC)cc2)c(CCCCC2=CC2C)c1.
What is the InChIKey of N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline?
The InChIKey is FLWLNPSQLYYHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS/c1-16-14-17(16)6-4-5-7-18-15-19(23-2)8-13-22(18)24-20-9-11-21(25-3)12-10-20/h8-16,23H,4-7H2,1-3H3.
What are the key properties of N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline?
N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline has a molecular weight of 353.53 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline is sourced from PubChem (CID 163554515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).