3-methoxy-5-(pentylsulfanylmethyl)aniline

C13H21NOS — CID 107748583

IUPAC3-methoxy-5-(pentylsulfanylmethyl)aniline
SMILESCCCCCSCc1cc(N)cc(OC)c1
InChIInChI=1S/C13H21NOS/c1-3-4-5-6-16-10-11-7-12(14)9-13(8-11)15-2/h7-9H,3-6,10,14H2,1-2H3
InChIKeySGYHPPVAHZQNRG-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.70
Rot. Bonds7

About 3-methoxy-5-(pentylsulfanylmethyl)aniline

3-methoxy-5-(pentylsulfanylmethyl)aniline (PubChem CID 107748583) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-methoxy-5-(pentylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-methoxy-5-(pentylsulfanylmethyl)aniline
PubChem CID107748583
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-methoxy-5-(pentylsulfanylmethyl)aniline
SMILESCCCCCSCc1cc(N)cc(OC)c1
InChIInChI=1S/C13H21NOS/c1-3-4-5-6-16-10-11-7-12(14)9-13(8-11)15-2/h7-9H,3-6,10,14H2,1-2H3
InChIKeySGYHPPVAHZQNRG-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.70
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

3-bromo-5-(pentylsulfanylmethyl)aniline
CID 107748470
3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 81154694
3-[(dibutylamino)methyl]-5-methoxyaniline
CID 81149053
butane;3-methoxy-5-(methoxymethyl)aniline
CID 67748962
3-methoxy-5-(phenylsulfanylmethyl)aniline
CID 81150568
2-methoxy-4,6-bis(octylsulfanylmethyl)phenol
CID 156698134
3-(fluoromethyl)-5-methoxyaniline
CID 90226418
[3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine
CID 107752201
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777364
3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline
CID 81149924
[4-(heptylsulfanylmethyl)phenyl]methanamine
CID 66988842

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(pentylsulfanylmethyl)aniline?
The IUPAC name of 3-methoxy-5-(pentylsulfanylmethyl)aniline (CID 107748583) is 3-methoxy-5-(pentylsulfanylmethyl)aniline.
What is the SMILES notation for 3-methoxy-5-(pentylsulfanylmethyl)aniline?
The canonical SMILES for 3-methoxy-5-(pentylsulfanylmethyl)aniline is CCCCCSCc1cc(N)cc(OC)c1.
What is the InChIKey of 3-methoxy-5-(pentylsulfanylmethyl)aniline?
The InChIKey is SGYHPPVAHZQNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-4-5-6-16-10-11-7-12(14)9-13(8-11)15-2/h7-9H,3-6,10,14H2,1-2H3.
What are the key properties of 3-methoxy-5-(pentylsulfanylmethyl)aniline?
3-methoxy-5-(pentylsulfanylmethyl)aniline has a molecular weight of 239.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(pentylsulfanylmethyl)aniline is sourced from PubChem (CID 107748583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).