1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

C18H21NOS — CID 90934588

IUPAC1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(C2CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C18H21NOS/c1-19-12-15-11-14(13-3-4-13)5-10-18(15)20-16-6-8-17(21-2)9-7-16/h5-11,13,19H,3-4,12H2,1-2H3
InChIKeyUDMIWXYQYWJORH-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.80
Rot. Bonds6

About 1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (PubChem CID 90934588) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
PubChem CID90934588
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(C2CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C18H21NOS/c1-19-12-15-11-14(13-3-4-13)5-10-18(15)20-16-6-8-17(21-2)9-7-16/h5-11,13,19H,3-4,12H2,1-2H3
InChIKeyUDMIWXYQYWJORH-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 23378657
1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine
CID 10131454
1-[3-chloro-4-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 81155007
5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 161031207
1-[5-chloro-2-(4-chlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796195
S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
CID 143019197
1-[5-chloro-2-(4-methoxyphenoxy)phenyl]-N-methylmethanamine
CID 114855838
[5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium
CID 142087968
N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline
CID 163554515
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032416
1-[5-chloro-2-(4-ethylphenoxy)phenyl]-N-methylmethanamine
CID 114855442
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
CID 142087977

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (CID 90934588) is 1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is CNCc1cc(C2CC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of 1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The InChIKey is UDMIWXYQYWJORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-19-12-15-11-14(13-3-4-13)5-10-18(15)20-16-6-8-17(21-2)9-7-16/h5-11,13,19H,3-4,12H2,1-2H3.
What are the key properties of 1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine has a molecular weight of 299.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 90934588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).