2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine

C14H23NOS — CID 66220083

IUPAC2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine
SMILESCc1ccc(C)c(OCCCSC(C)CN)c1
InChIInChI=1S/C14H23NOS/c1-11-5-6-12(2)14(9-11)16-7-4-8-17-13(3)10-15/h5-6,9,13H,4,7-8,10,15H2,1-3H3
InChIKeyXVFUDXDEYFPJQO-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.15
Rot. Bonds7

About 2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine

2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine (PubChem CID 66220083) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine
PubChem CID66220083
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine
SMILESCc1ccc(C)c(OCCCSC(C)CN)c1
InChIInChI=1S/C14H23NOS/c1-11-5-6-12(2)14(9-11)16-7-4-8-17-13(3)10-15/h5-6,9,13H,4,7-8,10,15H2,1-3H3
InChIKeyXVFUDXDEYFPJQO-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
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-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine
CID 66226314
1,4-dimethyl-2-pentoxybenzene
CID 59184214
2,4-dimethyl-1-(3-propan-2-ylsulfanylpropoxy)benzene
CID 30842801
2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66217892
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
(2,5-dimethylphenoxy)methanamine
CID 89376053
4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline
CID 79130161
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine
CID 66229530
5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097167

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine?
The IUPAC name of 2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine (CID 66220083) is 2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine?
The canonical SMILES for 2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine is Cc1ccc(C)c(OCCCSC(C)CN)c1.
What is the InChIKey of 2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine?
The InChIKey is XVFUDXDEYFPJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11-5-6-12(2)14(9-11)16-7-4-8-17-13(3)10-15/h5-6,9,13H,4,7-8,10,15H2,1-3H3.
What are the key properties of 2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine?
2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine is sourced from PubChem (CID 66220083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).