1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine

C14H23NOS — CID 113474040

IUPAC1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine
SMILESCSCCCOc1c(C)cccc1CC(C)N
InChIInChI=1S/C14H23NOS/c1-11-6-4-7-13(10-12(2)15)14(11)16-8-5-9-17-3/h4,6-7,12H,5,8-10,15H2,1-3H3
InChIKeyIAHRTSBTUONVJS-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.02
Rot. Bonds7

About 1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine

1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine (PubChem CID 113474040) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine
PubChem CID113474040
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine
SMILESCSCCCOc1c(C)cccc1CC(C)N
InChIInChI=1S/C14H23NOS/c1-11-6-4-7-13(10-12(2)15)14(11)16-8-5-9-17-3/h4,6-7,12H,5,8-10,15H2,1-3H3
InChIKeyIAHRTSBTUONVJS-UHFFFAOYSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.02
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

1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361
1-[3-methyl-2-(3-phenylpropoxy)phenyl]propan-2-amine
CID 115958003
1-[2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]propan-2-amine
CID 103411586
1-(2-methoxy-3-methylphenyl)propan-2-amine
CID 3029797
3-[2-(2-aminopropyl)-6-methylphenoxy]-N-propan-2-ylpropanamide
CID 115958129
1-[3-methyl-2-(2-morpholin-4-ylethoxy)phenyl]propan-2-amine
CID 115958037
1-[2-[(2,3-difluorophenyl)methoxy]-3-methylphenyl]propan-2-amine
CID 115958090
3-[2-(2-aminopropyl)-6-methylphenoxy]-2-methylpropanamide
CID 112615431
1-[3-methyl-2-(pyridin-2-ylmethoxy)phenyl]propan-2-amine
CID 112615409
1-(2-methoxy-3-methylsulfanylphenyl)propan-2-amine
CID 117302169
1-[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-amine
CID 116617144
1-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]propan-2-amine
CID 115958087

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine (CID 113474040) is 1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine is CSCCCOc1c(C)cccc1CC(C)N.
What is the InChIKey of 1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine?
The InChIKey is IAHRTSBTUONVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11-6-4-7-13(10-12(2)15)14(11)16-8-5-9-17-3/h4,6-7,12H,5,8-10,15H2,1-3H3.
What are the key properties of 1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine?
1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(3-methylsulfanylpropoxy)phenyl]propan-2-amine is sourced from PubChem (CID 113474040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).