3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine

C14H23NOS — CID 66229530

IUPAC3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine
SMILESCc1cccc(OCCCSC(C)CCN)c1
InChIInChI=1S/C14H23NOS/c1-12-5-3-6-14(11-12)16-9-4-10-17-13(2)7-8-15/h3,5-6,11,13H,4,7-10,15H2,1-2H3
InChIKeyAHUNYDFXHZSCOW-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.23
Rot. Bonds8

About 3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine

3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine (PubChem CID 66229530) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine
PubChem CID66229530
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine
SMILESCc1cccc(OCCCSC(C)CCN)c1
InChIInChI=1S/C14H23NOS/c1-12-5-3-6-14(11-12)16-9-4-10-17-13(2)7-8-15/h3,5-6,11,13H,4,7-10,15H2,1-2H3
InChIKeyAHUNYDFXHZSCOW-UHFFFAOYSA-N
XLogP3.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.23
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

3-[3-(3-methylphenoxy)propylsulfanyl]butanoic acid
CID 66138507
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-(3-butan-2-ylsulfanylpropoxy)aniline
CID 43174525
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66224960
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine
CID 66220083
4-[3-(3-methylphenoxy)propylsulfanyl]butanenitrile
CID 82531246
3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile
CID 66139224
ethane;ethene;2-(3-methylphenoxy)ethanamine;molecular hydrogen
CID 170739298
4-methyl-1-(3-methylphenoxy)hexan-3-amine
CID 105170434

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine?
The IUPAC name of 3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine (CID 66229530) is 3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine is Cc1cccc(OCCCSC(C)CCN)c1.
What is the InChIKey of 3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine?
The InChIKey is AHUNYDFXHZSCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12-5-3-6-14(11-12)16-9-4-10-17-13(2)7-8-15/h3,5-6,11,13H,4,7-10,15H2,1-2H3.
What are the key properties of 3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine?
3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine is sourced from PubChem (CID 66229530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).