4-methoxy-2-(3-phenylpropylsulfanyl)aniline

C16H19NOS — CID 79519157

IUPAC4-methoxy-2-(3-phenylpropylsulfanyl)aniline
SMILESCOc1ccc(N)c(SCCCc2ccccc2)c1
InChIInChI=1S/C16H19NOS/c1-18-14-9-10-15(17)16(12-14)19-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3
InChIKeyAOBFKDVPBJNICI-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.00
Rot. Bonds6

About 4-methoxy-2-(3-phenylpropylsulfanyl)aniline

4-methoxy-2-(3-phenylpropylsulfanyl)aniline (PubChem CID 79519157) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-methoxy-2-(3-phenylpropylsulfanyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-(3-phenylpropylsulfanyl)aniline
PubChem CID79519157
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name4-methoxy-2-(3-phenylpropylsulfanyl)aniline
SMILESCOc1ccc(N)c(SCCCc2ccccc2)c1
InChIInChI=1S/C16H19NOS/c1-18-14-9-10-15(17)16(12-14)19-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3
InChIKeyAOBFKDVPBJNICI-UHFFFAOYSA-N
XLogP4.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-methoxy-2-(1-phenylethylsulfanyl)aniline
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4-(2-amino-5-methoxyphenyl)sulfanyl-N,N-diethylbutanamide
CID 79518808
4-methoxy-2-(3-phenylpropylsulfinyl)aniline
CID 81206569
2-methyl-4-(3-phenylpropylsulfanyl)aniline
CID 79148456
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
1-[2-(2-amino-5-methoxyphenyl)sulfanylethyl]pyridin-2-one
CID 82897703
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-phenylpropylsulfanyl)aniline?
The IUPAC name of 4-methoxy-2-(3-phenylpropylsulfanyl)aniline (CID 79519157) is 4-methoxy-2-(3-phenylpropylsulfanyl)aniline.
What is the SMILES notation for 4-methoxy-2-(3-phenylpropylsulfanyl)aniline?
The canonical SMILES for 4-methoxy-2-(3-phenylpropylsulfanyl)aniline is COc1ccc(N)c(SCCCc2ccccc2)c1.
What is the InChIKey of 4-methoxy-2-(3-phenylpropylsulfanyl)aniline?
The InChIKey is AOBFKDVPBJNICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-18-14-9-10-15(17)16(12-14)19-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3.
What are the key properties of 4-methoxy-2-(3-phenylpropylsulfanyl)aniline?
4-methoxy-2-(3-phenylpropylsulfanyl)aniline has a molecular weight of 273.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-phenylpropylsulfanyl)aniline is sourced from PubChem (CID 79519157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).