1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine

C18H23NOS — CID 105411210

IUPAC1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(C)c(Oc2ccccc2SC)c1
InChIInChI=1S/C18H23NOS/c1-4-15(19)11-14-10-9-13(2)17(12-14)20-16-7-5-6-8-18(16)21-3/h5-10,12,15H,4,11,19H2,1-3H3
InChIKeyLKOKQEONEKJQFH-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.79
Rot. Bonds6

About 1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine

1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine (PubChem CID 105411210) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
PubChem CID105411210
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(C)c(Oc2ccccc2SC)c1
InChIInChI=1S/C18H23NOS/c1-4-15(19)11-14-10-9-13(2)17(12-14)20-16-7-5-6-8-18(16)21-3/h5-10,12,15H,4,11,19H2,1-3H3
InChIKeyLKOKQEONEKJQFH-UHFFFAOYSA-N
XLogP4.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methyl-3-(2-methylphenoxy)phenyl]butan-2-amine
CID 105411019
1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine
CID 105411268
1-[3-(3,4-difluorophenoxy)-4-methylphenyl]butan-2-amine
CID 105411167
1-[4-(2-methoxyphenoxy)-3-methylphenyl]butan-2-amine
CID 63803633
1-[3-(5-fluoro-2-methylphenoxy)phenyl]butan-2-amine
CID 102990384
1-[5-chloro-2-(2-methylsulfanylphenoxy)phenyl]butan-2-amine
CID 114863168
1-[4-(2-iodophenoxy)-3-methylphenyl]butan-2-amine
CID 63803492
1-[3-(2-ethylphenoxy)-4-methylphenyl]propan-2-amine
CID 105411150
1-(3-methyl-4-phenoxyphenyl)butan-2-amine
CID 63803795
1-[4-(2,4-difluorophenoxy)-3-methylphenyl]butan-2-amine
CID 63817149
1-[3-(2,5-dimethylphenoxy)phenyl]butan-2-amine
CID 63941760
1-[3-(2-iodophenoxy)-4-methylphenyl]propan-2-amine
CID 105411164

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine (CID 105411210) is 1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(C)c(Oc2ccccc2SC)c1.
What is the InChIKey of 1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine?
The InChIKey is LKOKQEONEKJQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-4-15(19)11-14-10-9-13(2)17(12-14)20-16-7-5-6-8-18(16)21-3/h5-10,12,15H,4,11,19H2,1-3H3.
What are the key properties of 1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine?
1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine has a molecular weight of 301.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(2-methylsulfanylphenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 105411210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).